Program PWSCF v.5.1.1 starts on 18Jul2015 at 8: 8:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AgI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 797 797 123 Max 20 20 6 808 808 132 Sum 955 955 283 38479 38479 6111 bravais-lattice index = 14 lattice parameter (alat) = 8.6757 a.u. unit-cell volume = 925.2082 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.675732 celldm(2)= 1.000000 celldm(3)= 1.636027 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.636027 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611237 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8180135 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 290 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0034483 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0034483 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0034483 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0034483 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0034483 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0034483 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0034483 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0034483 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0034483 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0034483 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0034483 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0034483 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0034483 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0034483 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0034483 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0034483 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0034483 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0034483 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0034483 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0034483 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0034483 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0034483 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0034483 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0034483 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0034483 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0034483 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0034483 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0034483 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0034483 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0034483 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0034483 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0034483 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0034483 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0034483 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0034483 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0034483 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0034483 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0034483 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0034483 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034483 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034483 k( 43) = ( 0.4927536 0.3012262 -0.0000000), wk = 0.0034483 k( 44) = ( 0.4855073 0.3137773 -0.0000000), wk = 0.0034483 k( 45) = ( 0.4782609 0.3263284 -0.0000000), wk = 0.0034483 k( 46) = ( 0.4710145 0.3388795 -0.0000000), wk = 0.0034483 k( 47) = ( 0.4637681 0.3514306 -0.0000000), wk = 0.0034483 k( 48) = ( 0.4565217 0.3639817 -0.0000000), wk = 0.0034483 k( 49) = ( 0.4492754 0.3765328 -0.0000000), wk = 0.0034483 k( 50) = ( 0.4420290 0.3890839 -0.0000000), wk = 0.0034483 k( 51) = ( 0.4347826 0.4016350 -0.0000000), wk = 0.0034483 k( 52) = ( 0.4275362 0.4141861 -0.0000000), wk = 0.0034483 k( 53) = ( 0.4202899 0.4267372 -0.0000000), wk = 0.0034483 k( 54) = ( 0.4130435 0.4392882 -0.0000000), wk = 0.0034483 k( 55) = ( 0.4057971 0.4518393 -0.0000000), wk = 0.0034483 k( 56) = ( 0.3985507 0.4643904 -0.0000000), wk = 0.0034483 k( 57) = ( 0.3913044 0.4769415 -0.0000000), wk = 0.0034483 k( 58) = ( 0.3840580 0.4894926 -0.0000000), wk = 0.0034483 k( 59) = ( 0.3768116 0.5020437 -0.0000000), wk = 0.0034483 k( 60) = ( 0.3695652 0.5145948 -0.0000000), wk = 0.0034483 k( 61) = ( 0.3623188 0.5271459 -0.0000000), wk = 0.0034483 k( 62) = ( 0.3550725 0.5396970 -0.0000000), wk = 0.0034483 k( 63) = ( 0.3478261 0.5522481 -0.0000000), wk = 0.0034483 k( 64) = ( 0.3405797 0.5647992 -0.0000000), wk = 0.0034483 k( 65) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034483 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034483 k( 67) = ( 0.3260870 0.5647992 -0.0000000), wk = 0.0034483 k( 68) = ( 0.3188406 0.5522481 -0.0000000), wk = 0.0034483 k( 69) = ( 0.3115942 0.5396970 -0.0000000), wk = 0.0034483 k( 70) = ( 0.3043478 0.5271459 -0.0000000), wk = 0.0034483 k( 71) = ( 0.2971014 0.5145948 -0.0000000), wk = 0.0034483 k( 72) = ( 0.2898551 0.5020437 -0.0000000), wk = 0.0034483 k( 73) = ( 0.2826087 0.4894926 -0.0000000), wk = 0.0034483 k( 74) = ( 0.2753623 0.4769415 -0.0000000), wk = 0.0034483 k( 75) = ( 0.2681159 0.4643904 -0.0000000), wk = 0.0034483 k( 76) = ( 0.2608696 0.4518393 -0.0000000), wk = 0.0034483 k( 77) = ( 0.2536232 0.4392883 -0.0000000), wk = 0.0034483 k( 78) = ( 0.2463768 0.4267372 -0.0000000), wk = 0.0034483 k( 79) = ( 0.2391304 0.4141861 -0.0000000), wk = 0.0034483 k( 80) = ( 0.2318841 0.4016350 -0.0000000), wk = 0.0034483 k( 81) = ( 0.2246377 0.3890839 -0.0000000), wk = 0.0034483 k( 82) = ( 0.2173913 0.3765328 -0.0000000), wk = 0.0034483 k( 83) = ( 0.2101449 0.3639817 -0.0000000), wk = 0.0034483 k( 84) = ( 0.2028986 0.3514306 -0.0000000), wk = 0.0034483 k( 85) = ( 0.1956522 0.3388795 -0.0000000), wk = 0.0034483 k( 86) = ( 0.1884058 0.3263284 -0.0000000), wk = 0.0034483 k( 87) = ( 0.1811594 0.3137773 -0.0000000), wk = 0.0034483 k( 88) = ( 0.1739130 0.3012262 -0.0000000), wk = 0.0034483 k( 89) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0034483 k( 90) = ( 0.1594203 0.2761240 -0.0000000), wk = 0.0034483 k( 91) = ( 0.1521739 0.2635729 -0.0000000), wk = 0.0034483 k( 92) = ( 0.1449275 0.2510219 -0.0000000), wk = 0.0034483 k( 93) = ( 0.1376812 0.2384708 -0.0000000), wk = 0.0034483 k( 94) = ( 0.1304348 0.2259197 -0.0000000), wk = 0.0034483 k( 95) = ( 0.1231884 0.2133686 -0.0000000), wk = 0.0034483 k( 96) = ( 0.1159420 0.2008175 -0.0000000), wk = 0.0034483 k( 97) = ( 0.1086957 0.1882664 -0.0000000), wk = 0.0034483 k( 98) = ( 0.1014493 0.1757153 -0.0000000), wk = 0.0034483 k( 99) = ( 0.0942029 0.1631642 -0.0000000), wk = 0.0034483 k( 100) = ( 0.0869565 0.1506131 -0.0000000), wk = 0.0034483 k( 101) = ( 0.0797101 0.1380620 -0.0000000), wk = 0.0034483 k( 102) = ( 0.0724638 0.1255109 -0.0000000), wk = 0.0034483 k( 103) = ( 0.0652174 0.1129598 -0.0000000), wk = 0.0034483 k( 104) = ( 0.0579710 0.1004087 -0.0000000), wk = 0.0034483 k( 105) = ( 0.0507246 0.0878577 -0.0000000), wk = 0.0034483 k( 106) = ( 0.0434783 0.0753066 -0.0000000), wk = 0.0034483 k( 107) = ( 0.0362319 0.0627555 -0.0000000), wk = 0.0034483 k( 108) = ( 0.0289855 0.0502044 -0.0000000), wk = 0.0034483 k( 109) = ( 0.0217391 0.0376533 -0.0000000), wk = 0.0034483 k( 110) = ( 0.0144928 0.0251022 -0.0000000), wk = 0.0034483 k( 111) = ( 0.0072464 0.0125511 -0.0000000), wk = 0.0034483 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 114) = ( 0.0000000 0.0000000 0.0145533), wk = 0.0034483 k( 115) = ( 0.0000000 0.0000000 0.0291065), wk = 0.0034483 k( 116) = ( 0.0000000 0.0000000 0.0436598), wk = 0.0034483 k( 117) = ( 0.0000000 0.0000000 0.0582130), wk = 0.0034483 k( 118) = ( 0.0000000 0.0000000 0.0727663), wk = 0.0034483 k( 119) = ( 0.0000000 0.0000000 0.0873195), wk = 0.0034483 k( 120) = ( 0.0000000 0.0000000 0.1018728), wk = 0.0034483 k( 121) = ( 0.0000000 0.0000000 0.1164261), wk = 0.0034483 k( 122) = ( 0.0000000 0.0000000 0.1309793), wk = 0.0034483 k( 123) = ( 0.0000000 0.0000000 0.1455326), wk = 0.0034483 k( 124) = ( 0.0000000 0.0000000 0.1600858), wk = 0.0034483 k( 125) = ( 0.0000000 0.0000000 0.1746391), wk = 0.0034483 k( 126) = ( 0.0000000 0.0000000 0.1891924), wk = 0.0034483 k( 127) = ( 0.0000000 0.0000000 0.2037456), wk = 0.0034483 k( 128) = ( 0.0000000 0.0000000 0.2182989), wk = 0.0034483 k( 129) = ( 0.0000000 0.0000000 0.2328521), wk = 0.0034483 k( 130) = ( 0.0000000 0.0000000 0.2474054), wk = 0.0034483 k( 131) = ( 0.0000000 0.0000000 0.2619587), wk = 0.0034483 k( 132) = ( 0.0000000 0.0000000 0.2765119), wk = 0.0034483 k( 133) = ( 0.0000000 0.0000000 0.2910652), wk = 0.0034483 k( 134) = ( 0.0000000 0.0000000 0.3056184), wk = 0.0034483 k( 135) = ( 0.0000000 0.0000000 0.3056184), wk = 0.0034483 k( 136) = ( 0.0125000 0.0072169 0.3056184), wk = 0.0034483 k( 137) = ( 0.0250000 0.0144338 0.3056184), wk = 0.0034483 k( 138) = ( 0.0375000 0.0216506 0.3056184), wk = 0.0034483 k( 139) = ( 0.0500000 0.0288675 0.3056184), wk = 0.0034483 k( 140) = ( 0.0625000 0.0360844 0.3056184), wk = 0.0034483 k( 141) = ( 0.0750000 0.0433013 0.3056184), wk = 0.0034483 k( 142) = ( 0.0875000 0.0505181 0.3056184), wk = 0.0034483 k( 143) = ( 0.1000000 0.0577350 0.3056184), wk = 0.0034483 k( 144) = ( 0.1125000 0.0649519 0.3056184), wk = 0.0034483 k( 145) = ( 0.1250000 0.0721688 0.3056184), wk = 0.0034483 k( 146) = ( 0.1375000 0.0793857 0.3056184), wk = 0.0034483 k( 147) = ( 0.1500000 0.0866025 0.3056184), wk = 0.0034483 k( 148) = ( 0.1625000 0.0938194 0.3056184), wk = 0.0034483 k( 149) = ( 0.1750000 0.1010363 0.3056184), wk = 0.0034483 k( 150) = ( 0.1875000 0.1082532 0.3056184), wk = 0.0034483 k( 151) = ( 0.2000000 0.1154701 0.3056184), wk = 0.0034483 k( 152) = ( 0.2125000 0.1226869 0.3056184), wk = 0.0034483 k( 153) = ( 0.2250000 0.1299038 0.3056184), wk = 0.0034483 k( 154) = ( 0.2375000 0.1371207 0.3056184), wk = 0.0034483 k( 155) = ( 0.2500000 0.1443376 0.3056184), wk = 0.0034483 k( 156) = ( 0.2625000 0.1515544 0.3056184), wk = 0.0034483 k( 157) = ( 0.2750000 0.1587713 0.3056184), wk = 0.0034483 k( 158) = ( 0.2875000 0.1659882 0.3056184), wk = 0.0034483 k( 159) = ( 0.3000000 0.1732051 0.3056184), wk = 0.0034483 k( 160) = ( 0.3125000 0.1804220 0.3056184), wk = 0.0034483 k( 161) = ( 0.3250000 0.1876388 0.3056184), wk = 0.0034483 k( 162) = ( 0.3375000 0.1948557 0.3056184), wk = 0.0034483 k( 163) = ( 0.3500000 0.2020726 0.3056184), wk = 0.0034483 k( 164) = ( 0.3625000 0.2092895 0.3056184), wk = 0.0034483 k( 165) = ( 0.3750000 0.2165064 0.3056184), wk = 0.0034483 k( 166) = ( 0.3875000 0.2237232 0.3056184), wk = 0.0034483 k( 167) = ( 0.4000000 0.2309401 0.3056184), wk = 0.0034483 k( 168) = ( 0.4125000 0.2381570 0.3056184), wk = 0.0034483 k( 169) = ( 0.4250000 0.2453739 0.3056184), wk = 0.0034483 k( 170) = ( 0.4375000 0.2525907 0.3056184), wk = 0.0034483 k( 171) = ( 0.4500000 0.2598076 0.3056184), wk = 0.0034483 k( 172) = ( 0.4625000 0.2670245 0.3056184), wk = 0.0034483 k( 173) = ( 0.4750000 0.2742414 0.3056184), wk = 0.0034483 k( 174) = ( 0.4875000 0.2814583 0.3056184), wk = 0.0034483 k( 175) = ( 0.5000000 0.2886751 0.3056184), wk = 0.0034483 k( 176) = ( 0.5000000 0.2886751 0.3056184), wk = 0.0034483 k( 177) = ( 0.4927536 0.3012262 0.3056184), wk = 0.0034483 k( 178) = ( 0.4855073 0.3137773 0.3056184), wk = 0.0034483 k( 179) = ( 0.4782609 0.3263284 0.3056184), wk = 0.0034483 k( 180) = ( 0.4710145 0.3388795 0.3056184), wk = 0.0034483 k( 181) = ( 0.4637681 0.3514306 0.3056184), wk = 0.0034483 k( 182) = ( 0.4565217 0.3639817 0.3056184), wk = 0.0034483 k( 183) = ( 0.4492754 0.3765328 0.3056184), wk = 0.0034483 k( 184) = ( 0.4420290 0.3890839 0.3056184), wk = 0.0034483 k( 185) = ( 0.4347826 0.4016350 0.3056184), wk = 0.0034483 k( 186) = ( 0.4275362 0.4141861 0.3056184), wk = 0.0034483 k( 187) = ( 0.4202899 0.4267372 0.3056184), wk = 0.0034483 k( 188) = ( 0.4130435 0.4392882 0.3056184), wk = 0.0034483 k( 189) = ( 0.4057971 0.4518393 0.3056184), wk = 0.0034483 k( 190) = ( 0.3985507 0.4643904 0.3056184), wk = 0.0034483 k( 191) = ( 0.3913044 0.4769415 0.3056184), wk = 0.0034483 k( 192) = ( 0.3840580 0.4894926 0.3056184), wk = 0.0034483 k( 193) = ( 0.3768116 0.5020437 0.3056184), wk = 0.0034483 k( 194) = ( 0.3695652 0.5145948 0.3056184), wk = 0.0034483 k( 195) = ( 0.3623188 0.5271459 0.3056184), wk = 0.0034483 k( 196) = ( 0.3550725 0.5396970 0.3056184), wk = 0.0034483 k( 197) = ( 0.3478261 0.5522481 0.3056184), wk = 0.0034483 k( 198) = ( 0.3405797 0.5647992 0.3056184), wk = 0.0034483 k( 199) = ( 0.3333333 0.5773503 0.3056184), wk = 0.0034483 k( 200) = ( 0.3333333 0.5773503 0.3056184), wk = 0.0034483 k( 201) = ( 0.3260870 0.5647992 0.3056184), wk = 0.0034483 k( 202) = ( 0.3188406 0.5522481 0.3056184), wk = 0.0034483 k( 203) = ( 0.3115942 0.5396970 0.3056184), wk = 0.0034483 k( 204) = ( 0.3043478 0.5271459 0.3056184), wk = 0.0034483 k( 205) = ( 0.2971014 0.5145948 0.3056184), wk = 0.0034483 k( 206) = ( 0.2898551 0.5020437 0.3056184), wk = 0.0034483 k( 207) = ( 0.2826087 0.4894926 0.3056184), wk = 0.0034483 k( 208) = ( 0.2753623 0.4769415 0.3056184), wk = 0.0034483 k( 209) = ( 0.2681159 0.4643904 0.3056184), wk = 0.0034483 k( 210) = ( 0.2608696 0.4518393 0.3056184), wk = 0.0034483 k( 211) = ( 0.2536232 0.4392883 0.3056184), wk = 0.0034483 k( 212) = ( 0.2463768 0.4267372 0.3056184), wk = 0.0034483 k( 213) = ( 0.2391304 0.4141861 0.3056184), wk = 0.0034483 k( 214) = ( 0.2318841 0.4016350 0.3056184), wk = 0.0034483 k( 215) = ( 0.2246377 0.3890839 0.3056184), wk = 0.0034483 k( 216) = ( 0.2173913 0.3765328 0.3056184), wk = 0.0034483 k( 217) = ( 0.2101449 0.3639817 0.3056184), wk = 0.0034483 k( 218) = ( 0.2028986 0.3514306 0.3056184), wk = 0.0034483 k( 219) = ( 0.1956522 0.3388795 0.3056184), wk = 0.0034483 k( 220) = ( 0.1884058 0.3263284 0.3056184), wk = 0.0034483 k( 221) = ( 0.1811594 0.3137773 0.3056184), wk = 0.0034483 k( 222) = ( 0.1739130 0.3012262 0.3056184), wk = 0.0034483 k( 223) = ( 0.1666667 0.2886751 0.3056184), wk = 0.0034483 k( 224) = ( 0.1594203 0.2761240 0.3056184), wk = 0.0034483 k( 225) = ( 0.1521739 0.2635729 0.3056184), wk = 0.0034483 k( 226) = ( 0.1449275 0.2510219 0.3056184), wk = 0.0034483 k( 227) = ( 0.1376812 0.2384708 0.3056184), wk = 0.0034483 k( 228) = ( 0.1304348 0.2259197 0.3056184), wk = 0.0034483 k( 229) = ( 0.1231884 0.2133686 0.3056184), wk = 0.0034483 k( 230) = ( 0.1159420 0.2008175 0.3056184), wk = 0.0034483 k( 231) = ( 0.1086957 0.1882664 0.3056184), wk = 0.0034483 k( 232) = ( 0.1014493 0.1757153 0.3056184), wk = 0.0034483 k( 233) = ( 0.0942029 0.1631642 0.3056184), wk = 0.0034483 k( 234) = ( 0.0869565 0.1506131 0.3056184), wk = 0.0034483 k( 235) = ( 0.0797101 0.1380620 0.3056184), wk = 0.0034483 k( 236) = ( 0.0724638 0.1255109 0.3056184), wk = 0.0034483 k( 237) = ( 0.0652174 0.1129598 0.3056184), wk = 0.0034483 k( 238) = ( 0.0579710 0.1004087 0.3056184), wk = 0.0034483 k( 239) = ( 0.0507246 0.0878577 0.3056184), wk = 0.0034483 k( 240) = ( 0.0434783 0.0753066 0.3056184), wk = 0.0034483 k( 241) = ( 0.0362319 0.0627555 0.3056184), wk = 0.0034483 k( 242) = ( 0.0289855 0.0502044 0.3056184), wk = 0.0034483 k( 243) = ( 0.0217391 0.0376533 0.3056184), wk = 0.0034483 k( 244) = ( 0.0144928 0.0251022 0.3056184), wk = 0.0034483 k( 245) = ( 0.0072464 0.0125511 0.3056184), wk = 0.0034483 k( 246) = ( 0.0000000 0.0000000 0.3056184), wk = 0.0034483 k( 247) = ( 0.5000000 0.2886751 0.3056184), wk = 0.0034483 k( 248) = ( 0.5000000 0.2886751 0.2910652), wk = 0.0034483 k( 249) = ( 0.5000000 0.2886751 0.2765119), wk = 0.0034483 k( 250) = ( 0.5000000 0.2886751 0.2619587), wk = 0.0034483 k( 251) = ( 0.5000000 0.2886751 0.2474054), wk = 0.0034483 k( 252) = ( 0.5000000 0.2886751 0.2328521), wk = 0.0034483 k( 253) = ( 0.5000000 0.2886751 0.2182989), wk = 0.0034483 k( 254) = ( 0.5000000 0.2886751 0.2037456), wk = 0.0034483 k( 255) = ( 0.5000000 0.2886751 0.1891924), wk = 0.0034483 k( 256) = ( 0.5000000 0.2886751 0.1746391), wk = 0.0034483 k( 257) = ( 0.5000000 0.2886751 0.1600858), wk = 0.0034483 k( 258) = ( 0.5000000 0.2886751 0.1455326), wk = 0.0034483 k( 259) = ( 0.5000000 0.2886751 0.1309793), wk = 0.0034483 k( 260) = ( 0.5000000 0.2886751 0.1164261), wk = 0.0034483 k( 261) = ( 0.5000000 0.2886751 0.1018728), wk = 0.0034483 k( 262) = ( 0.5000000 0.2886751 0.0873195), wk = 0.0034483 k( 263) = ( 0.5000000 0.2886751 0.0727663), wk = 0.0034483 k( 264) = ( 0.5000000 0.2886751 0.0582130), wk = 0.0034483 k( 265) = ( 0.5000000 0.2886751 0.0436598), wk = 0.0034483 k( 266) = ( 0.5000000 0.2886751 0.0291065), wk = 0.0034483 k( 267) = ( 0.5000000 0.2886751 0.0145533), wk = 0.0034483 k( 268) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0034483 k( 269) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034483 k( 270) = ( 0.3333333 0.5773503 0.0145533), wk = 0.0034483 k( 271) = ( 0.3333333 0.5773503 0.0291065), wk = 0.0034483 k( 272) = ( 0.3333333 0.5773503 0.0436598), wk = 0.0034483 k( 273) = ( 0.3333333 0.5773503 0.0582130), wk = 0.0034483 k( 274) = ( 0.3333333 0.5773503 0.0727663), wk = 0.0034483 k( 275) = ( 0.3333333 0.5773503 0.0873195), wk = 0.0034483 k( 276) = ( 0.3333333 0.5773503 0.1018728), wk = 0.0034483 k( 277) = ( 0.3333333 0.5773503 0.1164261), wk = 0.0034483 k( 278) = ( 0.3333333 0.5773503 0.1309793), wk = 0.0034483 k( 279) = ( 0.3333333 0.5773503 0.1455326), wk = 0.0034483 k( 280) = ( 0.3333333 0.5773503 0.1600858), wk = 0.0034483 k( 281) = ( 0.3333333 0.5773503 0.1746391), wk = 0.0034483 k( 282) = ( 0.3333333 0.5773503 0.1891924), wk = 0.0034483 k( 283) = ( 0.3333333 0.5773503 0.2037456), wk = 0.0034483 k( 284) = ( 0.3333333 0.5773503 0.2182989), wk = 0.0034483 k( 285) = ( 0.3333333 0.5773503 0.2328521), wk = 0.0034483 k( 286) = ( 0.3333333 0.5773503 0.2474054), wk = 0.0034483 k( 287) = ( 0.3333333 0.5773503 0.2619587), wk = 0.0034483 k( 288) = ( 0.3333333 0.5773503 0.2765119), wk = 0.0034483 k( 289) = ( 0.3333333 0.5773503 0.2910652), wk = 0.0034483 k( 290) = ( 0.3333333 0.5773503 0.3056184), wk = 0.0034483 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 2) = ( 0.0125000 -0.0000000 0.0000000), wk = 0.0034483 k( 3) = ( 0.0250000 -0.0000000 0.0000000), wk = 0.0034483 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0034483 k( 5) = ( 0.0500000 -0.0000000 0.0000000), wk = 0.0034483 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0034483 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0034483 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0034483 k( 9) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0034483 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0034483 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034483 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0034483 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0034483 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0034483 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0034483 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0034483 k( 17) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0034483 k( 18) = ( 0.2125000 -0.0000000 0.0000000), wk = 0.0034483 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0034483 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0034483 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034483 k( 22) = ( 0.2625000 0.0000000 0.0000000), wk = 0.0034483 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0034483 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0034483 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034483 k( 26) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0034483 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0034483 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0034483 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0034483 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0034483 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034483 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0034483 k( 33) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0034483 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0034483 k( 35) = ( 0.4250000 -0.0000000 0.0000000), wk = 0.0034483 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0034483 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0034483 k( 38) = ( 0.4625000 0.0000000 0.0000000), wk = 0.0034483 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0034483 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0034483 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 43) = ( 0.4927536 0.0144927 0.0000000), wk = 0.0034483 k( 44) = ( 0.4855073 0.0289855 0.0000000), wk = 0.0034483 k( 45) = ( 0.4782609 0.0434783 0.0000000), wk = 0.0034483 k( 46) = ( 0.4710145 0.0579710 0.0000000), wk = 0.0034483 k( 47) = ( 0.4637681 0.0724638 0.0000000), wk = 0.0034483 k( 48) = ( 0.4565217 0.0869565 0.0000000), wk = 0.0034483 k( 49) = ( 0.4492754 0.1014493 0.0000000), wk = 0.0034483 k( 50) = ( 0.4420290 0.1159420 0.0000000), wk = 0.0034483 k( 51) = ( 0.4347826 0.1304348 0.0000000), wk = 0.0034483 k( 52) = ( 0.4275362 0.1449275 0.0000000), wk = 0.0034483 k( 53) = ( 0.4202899 0.1594203 0.0000000), wk = 0.0034483 k( 54) = ( 0.4130435 0.1739130 0.0000000), wk = 0.0034483 k( 55) = ( 0.4057971 0.1884058 0.0000000), wk = 0.0034483 k( 56) = ( 0.3985507 0.2028985 0.0000000), wk = 0.0034483 k( 57) = ( 0.3913044 0.2173913 0.0000000), wk = 0.0034483 k( 58) = ( 0.3840580 0.2318841 0.0000000), wk = 0.0034483 k( 59) = ( 0.3768116 0.2463768 0.0000000), wk = 0.0034483 k( 60) = ( 0.3695652 0.2608696 0.0000000), wk = 0.0034483 k( 61) = ( 0.3623188 0.2753623 0.0000000), wk = 0.0034483 k( 62) = ( 0.3550725 0.2898551 -0.0000000), wk = 0.0034483 k( 63) = ( 0.3478261 0.3043478 0.0000000), wk = 0.0034483 k( 64) = ( 0.3405797 0.3188406 -0.0000000), wk = 0.0034483 k( 65) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034483 k( 66) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034483 k( 67) = ( 0.3260870 0.3260870 0.0000000), wk = 0.0034483 k( 68) = ( 0.3188406 0.3188406 0.0000000), wk = 0.0034483 k( 69) = ( 0.3115942 0.3115942 0.0000000), wk = 0.0034483 k( 70) = ( 0.3043478 0.3043478 0.0000000), wk = 0.0034483 k( 71) = ( 0.2971014 0.2971014 0.0000000), wk = 0.0034483 k( 72) = ( 0.2898551 0.2898551 0.0000000), wk = 0.0034483 k( 73) = ( 0.2826087 0.2826087 -0.0000000), wk = 0.0034483 k( 74) = ( 0.2753623 0.2753623 0.0000000), wk = 0.0034483 k( 75) = ( 0.2681159 0.2681159 0.0000000), wk = 0.0034483 k( 76) = ( 0.2608696 0.2608696 0.0000000), wk = 0.0034483 k( 77) = ( 0.2536232 0.2536232 0.0000000), wk = 0.0034483 k( 78) = ( 0.2463768 0.2463768 -0.0000000), wk = 0.0034483 k( 79) = ( 0.2391304 0.2391304 0.0000000), wk = 0.0034483 k( 80) = ( 0.2318841 0.2318841 0.0000000), wk = 0.0034483 k( 81) = ( 0.2246377 0.2246377 0.0000000), wk = 0.0034483 k( 82) = ( 0.2173913 0.2173913 0.0000000), wk = 0.0034483 k( 83) = ( 0.2101449 0.2101449 0.0000000), wk = 0.0034483 k( 84) = ( 0.2028986 0.2028986 -0.0000000), wk = 0.0034483 k( 85) = ( 0.1956522 0.1956522 0.0000000), wk = 0.0034483 k( 86) = ( 0.1884058 0.1884058 0.0000000), wk = 0.0034483 k( 87) = ( 0.1811594 0.1811594 0.0000000), wk = 0.0034483 k( 88) = ( 0.1739130 0.1739130 0.0000000), wk = 0.0034483 k( 89) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0034483 k( 90) = ( 0.1594203 0.1594203 0.0000000), wk = 0.0034483 k( 91) = ( 0.1521739 0.1521739 0.0000000), wk = 0.0034483 k( 92) = ( 0.1449275 0.1449275 0.0000000), wk = 0.0034483 k( 93) = ( 0.1376812 0.1376812 0.0000000), wk = 0.0034483 k( 94) = ( 0.1304348 0.1304348 0.0000000), wk = 0.0034483 k( 95) = ( 0.1231884 0.1231884 0.0000000), wk = 0.0034483 k( 96) = ( 0.1159420 0.1159420 0.0000000), wk = 0.0034483 k( 97) = ( 0.1086957 0.1086957 0.0000000), wk = 0.0034483 k( 98) = ( 0.1014493 0.1014493 0.0000000), wk = 0.0034483 k( 99) = ( 0.0942029 0.0942029 0.0000000), wk = 0.0034483 k( 100) = ( 0.0869565 0.0869565 0.0000000), wk = 0.0034483 k( 101) = ( 0.0797101 0.0797101 0.0000000), wk = 0.0034483 k( 102) = ( 0.0724638 0.0724638 0.0000000), wk = 0.0034483 k( 103) = ( 0.0652174 0.0652174 0.0000000), wk = 0.0034483 k( 104) = ( 0.0579710 0.0579710 0.0000000), wk = 0.0034483 k( 105) = ( 0.0507246 0.0507246 0.0000000), wk = 0.0034483 k( 106) = ( 0.0434783 0.0434783 0.0000000), wk = 0.0034483 k( 107) = ( 0.0362319 0.0362319 -0.0000000), wk = 0.0034483 k( 108) = ( 0.0289855 0.0289855 0.0000000), wk = 0.0034483 k( 109) = ( 0.0217391 0.0217391 0.0000000), wk = 0.0034483 k( 110) = ( 0.0144928 0.0144928 0.0000000), wk = 0.0034483 k( 111) = ( 0.0072464 0.0072464 0.0000000), wk = 0.0034483 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034483 k( 114) = ( 0.0000000 0.0000000 0.0238095), wk = 0.0034483 k( 115) = ( 0.0000000 0.0000000 0.0476191), wk = 0.0034483 k( 116) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0034483 k( 117) = ( 0.0000000 0.0000000 0.0952381), wk = 0.0034483 k( 118) = ( 0.0000000 0.0000000 0.1190476), wk = 0.0034483 k( 119) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0034483 k( 120) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0034483 k( 121) = ( 0.0000000 0.0000000 0.1904762), wk = 0.0034483 k( 122) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0034483 k( 123) = ( 0.0000000 0.0000000 0.2380952), wk = 0.0034483 k( 124) = ( 0.0000000 0.0000000 0.2619048), wk = 0.0034483 k( 125) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0034483 k( 126) = ( 0.0000000 0.0000000 0.3095238), wk = 0.0034483 k( 127) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0034483 k( 128) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0034483 k( 129) = ( 0.0000000 0.0000000 0.3809524), wk = 0.0034483 k( 130) = ( 0.0000000 0.0000000 0.4047619), wk = 0.0034483 k( 131) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0034483 k( 132) = ( 0.0000000 0.0000000 0.4523810), wk = 0.0034483 k( 133) = ( 0.0000000 0.0000000 0.4761905), wk = 0.0034483 k( 134) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034483 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034483 k( 136) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0034483 k( 137) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0034483 k( 138) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0034483 k( 139) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0034483 k( 140) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0034483 k( 141) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0034483 k( 142) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0034483 k( 143) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0034483 k( 144) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0034483 k( 145) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0034483 k( 146) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0034483 k( 147) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0034483 k( 148) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0034483 k( 149) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0034483 k( 150) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0034483 k( 151) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0034483 k( 152) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0034483 k( 153) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0034483 k( 154) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0034483 k( 155) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0034483 k( 156) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0034483 k( 157) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0034483 k( 158) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0034483 k( 159) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0034483 k( 160) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0034483 k( 161) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0034483 k( 162) = ( 0.3375000 0.0000000 0.5000000), wk = 0.0034483 k( 163) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0034483 k( 164) = ( 0.3625000 0.0000000 0.5000000), wk = 0.0034483 k( 165) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0034483 k( 166) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0034483 k( 167) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0034483 k( 168) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0034483 k( 169) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0034483 k( 170) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0034483 k( 171) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0034483 k( 172) = ( 0.4625000 0.0000000 0.5000000), wk = 0.0034483 k( 173) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0034483 k( 174) = ( 0.4875000 0.0000000 0.5000000), wk = 0.0034483 k( 175) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034483 k( 176) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034483 k( 177) = ( 0.4927536 0.0144927 0.5000000), wk = 0.0034483 k( 178) = ( 0.4855073 0.0289855 0.5000000), wk = 0.0034483 k( 179) = ( 0.4782609 0.0434783 0.5000000), wk = 0.0034483 k( 180) = ( 0.4710145 0.0579710 0.5000000), wk = 0.0034483 k( 181) = ( 0.4637681 0.0724638 0.5000000), wk = 0.0034483 k( 182) = ( 0.4565217 0.0869565 0.5000000), wk = 0.0034483 k( 183) = ( 0.4492754 0.1014493 0.5000000), wk = 0.0034483 k( 184) = ( 0.4420290 0.1159420 0.5000000), wk = 0.0034483 k( 185) = ( 0.4347826 0.1304348 0.5000000), wk = 0.0034483 k( 186) = ( 0.4275362 0.1449275 0.5000000), wk = 0.0034483 k( 187) = ( 0.4202899 0.1594203 0.5000000), wk = 0.0034483 k( 188) = ( 0.4130435 0.1739130 0.5000000), wk = 0.0034483 k( 189) = ( 0.4057971 0.1884058 0.5000000), wk = 0.0034483 k( 190) = ( 0.3985507 0.2028985 0.5000000), wk = 0.0034483 k( 191) = ( 0.3913044 0.2173913 0.5000000), wk = 0.0034483 k( 192) = ( 0.3840580 0.2318841 0.5000000), wk = 0.0034483 k( 193) = ( 0.3768116 0.2463768 0.5000000), wk = 0.0034483 k( 194) = ( 0.3695652 0.2608696 0.5000000), wk = 0.0034483 k( 195) = ( 0.3623188 0.2753623 0.5000000), wk = 0.0034483 k( 196) = ( 0.3550725 0.2898551 0.5000000), wk = 0.0034483 k( 197) = ( 0.3478261 0.3043478 0.5000000), wk = 0.0034483 k( 198) = ( 0.3405797 0.3188406 0.5000000), wk = 0.0034483 k( 199) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034483 k( 200) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034483 k( 201) = ( 0.3260870 0.3260870 0.5000000), wk = 0.0034483 k( 202) = ( 0.3188406 0.3188406 0.5000000), wk = 0.0034483 k( 203) = ( 0.3115942 0.3115942 0.5000000), wk = 0.0034483 k( 204) = ( 0.3043478 0.3043478 0.5000000), wk = 0.0034483 k( 205) = ( 0.2971014 0.2971014 0.5000000), wk = 0.0034483 k( 206) = ( 0.2898551 0.2898551 0.5000000), wk = 0.0034483 k( 207) = ( 0.2826087 0.2826087 0.5000000), wk = 0.0034483 k( 208) = ( 0.2753623 0.2753623 0.5000000), wk = 0.0034483 k( 209) = ( 0.2681159 0.2681159 0.5000000), wk = 0.0034483 k( 210) = ( 0.2608696 0.2608696 0.5000000), wk = 0.0034483 k( 211) = ( 0.2536232 0.2536232 0.5000000), wk = 0.0034483 k( 212) = ( 0.2463768 0.2463768 0.5000000), wk = 0.0034483 k( 213) = ( 0.2391304 0.2391304 0.5000000), wk = 0.0034483 k( 214) = ( 0.2318841 0.2318841 0.5000000), wk = 0.0034483 k( 215) = ( 0.2246377 0.2246377 0.5000000), wk = 0.0034483 k( 216) = ( 0.2173913 0.2173913 0.5000000), wk = 0.0034483 k( 217) = ( 0.2101449 0.2101449 0.5000000), wk = 0.0034483 k( 218) = ( 0.2028986 0.2028986 0.5000000), wk = 0.0034483 k( 219) = ( 0.1956522 0.1956522 0.5000000), wk = 0.0034483 k( 220) = ( 0.1884058 0.1884058 0.5000000), wk = 0.0034483 k( 221) = ( 0.1811594 0.1811594 0.5000000), wk = 0.0034483 k( 222) = ( 0.1739130 0.1739130 0.5000000), wk = 0.0034483 k( 223) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0034483 k( 224) = ( 0.1594203 0.1594203 0.5000000), wk = 0.0034483 k( 225) = ( 0.1521739 0.1521739 0.5000000), wk = 0.0034483 k( 226) = ( 0.1449275 0.1449275 0.5000000), wk = 0.0034483 k( 227) = ( 0.1376812 0.1376812 0.5000000), wk = 0.0034483 k( 228) = ( 0.1304348 0.1304348 0.5000000), wk = 0.0034483 k( 229) = ( 0.1231884 0.1231884 0.5000000), wk = 0.0034483 k( 230) = ( 0.1159420 0.1159420 0.5000000), wk = 0.0034483 k( 231) = ( 0.1086957 0.1086957 0.5000000), wk = 0.0034483 k( 232) = ( 0.1014493 0.1014493 0.5000000), wk = 0.0034483 k( 233) = ( 0.0942029 0.0942029 0.5000000), wk = 0.0034483 k( 234) = ( 0.0869565 0.0869565 0.5000000), wk = 0.0034483 k( 235) = ( 0.0797101 0.0797101 0.5000000), wk = 0.0034483 k( 236) = ( 0.0724638 0.0724638 0.5000000), wk = 0.0034483 k( 237) = ( 0.0652174 0.0652174 0.5000000), wk = 0.0034483 k( 238) = ( 0.0579710 0.0579710 0.5000000), wk = 0.0034483 k( 239) = ( 0.0507246 0.0507246 0.5000000), wk = 0.0034483 k( 240) = ( 0.0434783 0.0434783 0.5000000), wk = 0.0034483 k( 241) = ( 0.0362319 0.0362319 0.5000000), wk = 0.0034483 k( 242) = ( 0.0289855 0.0289855 0.5000000), wk = 0.0034483 k( 243) = ( 0.0217391 0.0217391 0.5000000), wk = 0.0034483 k( 244) = ( 0.0144928 0.0144928 0.5000000), wk = 0.0034483 k( 245) = ( 0.0072464 0.0072464 0.5000000), wk = 0.0034483 k( 246) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034483 k( 247) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034483 k( 248) = ( 0.5000000 0.0000000 0.4761905), wk = 0.0034483 k( 249) = ( 0.5000000 0.0000000 0.4523810), wk = 0.0034483 k( 250) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0034483 k( 251) = ( 0.5000000 0.0000000 0.4047619), wk = 0.0034483 k( 252) = ( 0.5000000 0.0000000 0.3809524), wk = 0.0034483 k( 253) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0034483 k( 254) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0034483 k( 255) = ( 0.5000000 0.0000000 0.3095238), wk = 0.0034483 k( 256) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0034483 k( 257) = ( 0.5000000 0.0000000 0.2619048), wk = 0.0034483 k( 258) = ( 0.5000000 0.0000000 0.2380952), wk = 0.0034483 k( 259) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0034483 k( 260) = ( 0.5000000 0.0000000 0.1904762), wk = 0.0034483 k( 261) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0034483 k( 262) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0034483 k( 263) = ( 0.5000000 0.0000000 0.1190476), wk = 0.0034483 k( 264) = ( 0.5000000 0.0000000 0.0952381), wk = 0.0034483 k( 265) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0034483 k( 266) = ( 0.5000000 0.0000000 0.0476191), wk = 0.0034483 k( 267) = ( 0.5000000 0.0000000 0.0238095), wk = 0.0034483 k( 268) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034483 k( 269) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034483 k( 270) = ( 0.3333333 0.3333333 0.0238095), wk = 0.0034483 k( 271) = ( 0.3333333 0.3333333 0.0476191), wk = 0.0034483 k( 272) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0034483 k( 273) = ( 0.3333333 0.3333333 0.0952381), wk = 0.0034483 k( 274) = ( 0.3333333 0.3333333 0.1190476), wk = 0.0034483 k( 275) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0034483 k( 276) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0034483 k( 277) = ( 0.3333333 0.3333333 0.1904762), wk = 0.0034483 k( 278) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0034483 k( 279) = ( 0.3333333 0.3333333 0.2380952), wk = 0.0034483 k( 280) = ( 0.3333333 0.3333333 0.2619048), wk = 0.0034483 k( 281) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0034483 k( 282) = ( 0.3333333 0.3333333 0.3095238), wk = 0.0034483 k( 283) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034483 k( 284) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0034483 k( 285) = ( 0.3333333 0.3333333 0.3809524), wk = 0.0034483 k( 286) = ( 0.3333333 0.3333333 0.4047619), wk = 0.0034483 k( 287) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0034483 k( 288) = ( 0.3333333 0.3333333 0.4523810), wk = 0.0034483 k( 289) = ( 0.3333333 0.3333333 0.4761905), wk = 0.0034483 k( 290) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0034483 Dense grid: 38479 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 236, 44) NL pseudopotentials 0.24 Mb ( 118, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 802) G-vector shells 0.00 Mb ( 359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 236, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) The potential is recalculated from file : ./AgI.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.9 secs Computing kpt #: 2 total cpu time spent up to now is 43.8 secs Computing kpt #: 3 total cpu time spent up to now is 45.6 secs Computing kpt #: 4 total cpu time spent up to now is 47.4 secs Computing kpt #: 5 total cpu time spent up to now is 49.1 secs Computing kpt #: 6 total cpu time spent up to now is 50.7 secs Computing kpt #: 7 total cpu time spent up to now is 52.3 secs Computing kpt #: 8 total cpu time spent up to now is 54.0 secs Computing kpt #: 9 total cpu time spent up to now is 55.5 secs Computing kpt #: 10 total cpu time spent up to now is 57.1 secs Computing kpt #: 11 total cpu time spent up to now is 58.7 secs Computing kpt #: 12 total cpu time spent up to now is 60.3 secs Computing kpt #: 13 total cpu time spent up to now is 62.1 secs Computing kpt #: 14 total cpu time spent up to now is 63.9 secs Computing kpt #: 15 total cpu time spent up to now is 65.7 secs Computing kpt #: 16 total cpu time spent up to now is 67.4 secs Computing kpt #: 17 total cpu time spent up to now is 69.0 secs Computing kpt #: 18 total cpu time spent up to now is 70.6 secs Computing kpt #: 19 total cpu time spent up to now is 72.3 secs Computing kpt #: 20 total cpu time spent up to now is 73.7 secs Computing kpt #: 21 total cpu time spent up to now is 75.2 secs Computing kpt #: 22 total cpu time spent up to now is 76.6 secs Computing kpt #: 23 total cpu time spent up to now is 78.0 secs Computing kpt #: 24 total cpu time spent up to now is 79.4 secs Computing kpt #: 25 total cpu time spent up to now is 80.9 secs Computing kpt #: 26 total cpu time spent up to now is 82.4 secs Computing kpt #: 27 total cpu time spent up to now is 84.0 secs Computing kpt #: 28 total cpu time spent up to now is 85.4 secs Computing kpt #: 29 total cpu time spent up to now is 87.5 secs Computing kpt #: 30 total cpu time spent up to now is 89.2 secs Computing kpt #: 31 total cpu time spent up to now is 90.6 secs Computing kpt #: 32 total cpu time spent up to now is 91.9 secs Computing kpt #: 33 total cpu time spent up to now is 93.2 secs Computing kpt #: 34 total cpu time spent up to now is 94.6 secs Computing kpt #: 35 total cpu time spent up to now is 95.9 secs Computing kpt #: 36 total cpu time spent up to now is 97.2 secs Computing kpt #: 37 total cpu time spent up to now is 98.5 secs Computing kpt #: 38 total cpu time spent up to now is 99.8 secs Computing kpt #: 39 total cpu time spent up to now is 101.1 secs Computing kpt #: 40 total cpu time spent up to now is 102.4 secs Computing kpt #: 41 total cpu time spent up to now is 103.7 secs Computing kpt #: 42 total cpu time spent up to now is 105.0 secs Computing kpt #: 43 total cpu time spent up to now is 106.3 secs Computing kpt #: 44 total cpu time spent up to now is 107.6 secs Computing kpt #: 45 total cpu time spent up to now is 108.9 secs Computing kpt #: 46 total cpu time spent up to now is 110.2 secs Computing kpt #: 47 total cpu time spent up to now is 111.6 secs Computing kpt #: 48 total cpu time spent up to now is 113.0 secs Computing kpt #: 49 total cpu time spent up to now is 114.3 secs Computing kpt #: 50 total cpu time spent up to now is 115.7 secs Computing kpt #: 51 total cpu time spent up to now is 117.1 secs Computing kpt #: 52 total cpu time spent up to now is 118.5 secs Computing kpt #: 53 total cpu time spent up to now is 119.9 secs Computing kpt #: 54 total cpu time spent up to now is 121.3 secs Computing kpt #: 55 total cpu time spent up to now is 122.8 secs Computing kpt #: 56 total cpu time spent up to now is 124.2 secs Computing kpt #: 57 total cpu time spent up to now is 125.7 secs Computing kpt #: 58 total cpu time spent up to now is 127.3 secs Computing kpt #: 59 total cpu time spent up to now is 129.0 secs Computing kpt #: 60 total cpu time spent up to now is 130.8 secs Computing kpt #: 61 total cpu time spent up to now is 132.5 secs Computing kpt #: 62 total cpu time spent up to now is 134.9 secs Computing kpt #: 63 total cpu time spent up to now is 137.5 secs Computing kpt #: 64 total cpu time spent up to now is 139.8 secs Computing kpt #: 65 total cpu time spent up to now is 141.7 secs Computing kpt #: 66 total cpu time spent up to now is 143.8 secs Computing kpt #: 67 total cpu time spent up to now is 145.5 secs Computing kpt #: 68 total cpu time spent up to now is 147.3 secs Computing kpt #: 69 total cpu time spent up to now is 149.1 secs Computing kpt #: 70 total cpu time spent up to now is 150.6 secs Computing kpt #: 71 total cpu time spent up to now is 152.1 secs Computing kpt #: 72 total cpu time spent up to now is 153.6 secs Computing kpt #: 73 total cpu time spent up to now is 155.0 secs Computing kpt #: 74 total cpu time spent up to now is 156.4 secs Computing kpt #: 75 total cpu time spent up to now is 157.8 secs Computing kpt #: 76 total cpu time spent up to now is 159.2 secs Computing kpt #: 77 total cpu time spent up to now is 160.6 secs Computing kpt #: 78 total cpu time spent up to now is 162.0 secs Computing kpt #: 79 total cpu time spent up to now is 163.3 secs Computing kpt #: 80 total cpu time spent up to now is 164.6 secs Computing kpt #: 81 total cpu time spent up to now is 166.0 secs Computing kpt #: 82 total cpu time spent up to now is 167.4 secs Computing kpt #: 83 total cpu time spent up to now is 168.8 secs Computing kpt #: 84 total cpu time spent up to now is 170.1 secs Computing kpt #: 85 total cpu time spent up to now is 171.5 secs Computing kpt #: 86 total cpu time spent up to now is 172.8 secs Computing kpt #: 87 total cpu time spent up to now is 174.1 secs Computing kpt #: 88 total cpu time spent up to now is 175.5 secs Computing kpt #: 89 total cpu time spent up to now is 176.9 secs Computing kpt #: 90 total cpu time spent up to now is 178.4 secs Computing kpt #: 91 total cpu time spent up to now is 179.7 secs Computing kpt #: 92 total cpu time spent up to now is 181.2 secs Computing kpt #: 93 total cpu time spent up to now is 182.6 secs Computing kpt #: 94 total cpu time spent up to now is 184.3 secs Computing kpt #: 95 total cpu time spent up to now is 185.8 secs Computing kpt #: 96 total cpu time spent up to now is 187.3 secs Computing kpt #: 97 total cpu time spent up to now is 188.8 secs Computing kpt #: 98 total cpu time spent up to now is 190.3 secs Computing kpt #: 99 total cpu time spent up to now is 191.9 secs Computing kpt #: 100 total cpu time spent up to now is 193.4 secs Computing kpt #: 101 total cpu time spent up to now is 195.0 secs Computing kpt #: 102 total cpu time spent up to now is 196.5 secs Computing kpt #: 103 total cpu time spent up to now is 198.1 secs Computing kpt #: 104 total cpu time spent up to now is 199.7 secs Computing kpt #: 105 total cpu time spent up to now is 201.3 secs Computing kpt #: 106 total cpu time spent up to now is 203.1 secs Computing kpt #: 107 total cpu time spent up to now is 204.9 secs Computing kpt #: 108 total cpu time spent up to now is 206.7 secs Computing kpt #: 109 total cpu time spent up to now is 208.2 secs Computing kpt #: 110 total cpu time spent up to now is 210.0 secs Computing kpt #: 111 total cpu time spent up to now is 211.7 secs Computing kpt #: 112 total cpu time spent up to now is 213.6 secs Computing kpt #: 113 total cpu time spent up to now is 215.4 secs Computing kpt #: 114 total cpu time spent up to now is 217.2 secs Computing kpt #: 115 total cpu time spent up to now is 219.1 secs Computing kpt #: 116 total cpu time spent up to now is 221.1 secs Computing kpt #: 117 total cpu time spent up to now is 223.3 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 226.4 secs Computing kpt #: 119 total cpu time spent up to now is 228.7 secs Computing kpt #: 120 total cpu time spent up to now is 230.6 secs Computing kpt #: 121 total cpu time spent up to now is 232.4 secs Computing kpt #: 122 total cpu time spent up to now is 234.2 secs Computing kpt #: 123 total cpu time spent up to now is 236.0 secs Computing kpt #: 124 total cpu time spent up to now is 237.8 secs Computing kpt #: 125 total cpu time spent up to now is 239.6 secs Computing kpt #: 126 total cpu time spent up to now is 241.4 secs Computing kpt #: 127 total cpu time spent up to now is 243.3 secs Computing kpt #: 128 total cpu time spent up to now is 245.1 secs Computing kpt #: 129 total cpu time spent up to now is 247.0 secs Computing kpt #: 130 total cpu time spent up to now is 248.9 secs Computing kpt #: 131 total cpu time spent up to now is 250.8 secs Computing kpt #: 132 total cpu time spent up to now is 252.3 secs Computing kpt #: 133 total cpu time spent up to now is 253.8 secs Computing kpt #: 134 total cpu time spent up to now is 255.2 secs Computing kpt #: 135 total cpu time spent up to now is 256.7 secs Computing kpt #: 136 total cpu time spent up to now is 258.2 secs Computing kpt #: 137 total cpu time spent up to now is 259.6 secs Computing kpt #: 138 total cpu time spent up to now is 261.0 secs Computing kpt #: 139 total cpu time spent up to now is 262.4 secs Computing kpt #: 140 total cpu time spent up to now is 263.8 secs Computing kpt #: 141 total cpu time spent up to now is 265.2 secs Computing kpt #: 142 total cpu time spent up to now is 266.6 secs Computing kpt #: 143 total cpu time spent up to now is 268.0 secs Computing kpt #: 144 total cpu time spent up to now is 269.7 secs Computing kpt #: 145 total cpu time spent up to now is 271.0 secs Computing kpt #: 146 total cpu time spent up to now is 272.4 secs Computing kpt #: 147 total cpu time spent up to now is 273.8 secs Computing kpt #: 148 total cpu time spent up to now is 275.1 secs Computing kpt #: 149 total cpu time spent up to now is 276.4 secs Computing kpt #: 150 total cpu time spent up to now is 277.6 secs Computing kpt #: 151 total cpu time spent up to now is 278.9 secs Computing kpt #: 152 total cpu time spent up to now is 280.4 secs Computing kpt #: 153 total cpu time spent up to now is 281.7 secs Computing kpt #: 154 total cpu time spent up to now is 283.0 secs Computing kpt #: 155 total cpu time spent up to now is 284.3 secs Computing kpt #: 156 total cpu time spent up to now is 285.6 secs Computing kpt #: 157 total cpu time spent up to now is 286.8 secs Computing kpt #: 158 total cpu time spent up to now is 288.1 secs Computing kpt #: 159 total cpu time spent up to now is 289.4 secs Computing kpt #: 160 total cpu time spent up to now is 290.7 secs Computing kpt #: 161 total cpu time spent up to now is 292.0 secs Computing kpt #: 162 total cpu time spent up to now is 293.2 secs Computing kpt #: 163 total cpu time spent up to now is 294.5 secs Computing kpt #: 164 total cpu time spent up to now is 295.7 secs Computing kpt #: 165 total cpu time spent up to now is 297.0 secs Computing kpt #: 166 total cpu time spent up to now is 298.4 secs Computing kpt #: 167 total cpu time spent up to now is 299.7 secs Computing kpt #: 168 total cpu time spent up to now is 300.9 secs Computing kpt #: 169 total cpu time spent up to now is 302.3 secs Computing kpt #: 170 total cpu time spent up to now is 303.6 secs Computing kpt #: 171 total cpu time spent up to now is 304.9 secs Computing kpt #: 172 total cpu time spent up to now is 306.2 secs Computing kpt #: 173 total cpu time spent up to now is 307.4 secs Computing kpt #: 174 total cpu time spent up to now is 308.7 secs Computing kpt #: 175 total cpu time spent up to now is 310.0 secs Computing kpt #: 176 total cpu time spent up to now is 311.2 secs Computing kpt #: 177 total cpu time spent up to now is 312.4 secs Computing kpt #: 178 total cpu time spent up to now is 313.7 secs Computing kpt #: 179 total cpu time spent up to now is 315.0 secs Computing kpt #: 180 total cpu time spent up to now is 316.3 secs Computing kpt #: 181 total cpu time spent up to now is 317.6 secs Computing kpt #: 182 total cpu time spent up to now is 318.8 secs Computing kpt #: 183 total cpu time spent up to now is 320.1 secs Computing kpt #: 184 total cpu time spent up to now is 321.4 secs Computing kpt #: 185 total cpu time spent up to now is 322.7 secs Computing kpt #: 186 total cpu time spent up to now is 324.0 secs Computing kpt #: 187 total cpu time spent up to now is 325.3 secs Computing kpt #: 188 total cpu time spent up to now is 326.6 secs Computing kpt #: 189 total cpu time spent up to now is 327.9 secs Computing kpt #: 190 total cpu time spent up to now is 329.3 secs Computing kpt #: 191 total cpu time spent up to now is 330.6 secs Computing kpt #: 192 total cpu time spent up to now is 332.2 secs Computing kpt #: 193 total cpu time spent up to now is 333.6 secs Computing kpt #: 194 total cpu time spent up to now is 335.0 secs Computing kpt #: 195 total cpu time spent up to now is 336.4 secs Computing kpt #: 196 total cpu time spent up to now is 337.8 secs Computing kpt #: 197 total cpu time spent up to now is 339.3 secs Computing kpt #: 198 total cpu time spent up to now is 340.8 secs Computing kpt #: 199 total cpu time spent up to now is 342.3 secs Computing kpt #: 200 total cpu time spent up to now is 343.7 secs Computing kpt #: 201 total cpu time spent up to now is 345.3 secs Computing kpt #: 202 total cpu time spent up to now is 346.8 secs Computing kpt #: 203 total cpu time spent up to now is 348.3 secs Computing kpt #: 204 total cpu time spent up to now is 349.7 secs Computing kpt #: 205 total cpu time spent up to now is 351.1 secs Computing kpt #: 206 total cpu time spent up to now is 352.5 secs Computing kpt #: 207 total cpu time spent up to now is 353.9 secs Computing kpt #: 208 total cpu time spent up to now is 355.2 secs Computing kpt #: 209 total cpu time spent up to now is 356.6 secs Computing kpt #: 210 total cpu time spent up to now is 357.9 secs Computing kpt #: 211 total cpu time spent up to now is 359.2 secs Computing kpt #: 212 total cpu time spent up to now is 360.5 secs Computing kpt #: 213 total cpu time spent up to now is 362.0 secs Computing kpt #: 214 total cpu time spent up to now is 363.3 secs Computing kpt #: 215 total cpu time spent up to now is 364.5 secs Computing kpt #: 216 total cpu time spent up to now is 365.8 secs Computing kpt #: 217 total cpu time spent up to now is 367.1 secs Computing kpt #: 218 total cpu time spent up to now is 368.4 secs Computing kpt #: 219 total cpu time spent up to now is 369.8 secs Computing kpt #: 220 total cpu time spent up to now is 371.1 secs Computing kpt #: 221 total cpu time spent up to now is 372.4 secs Computing kpt #: 222 total cpu time spent up to now is 373.7 secs Computing kpt #: 223 total cpu time spent up to now is 375.1 secs Computing kpt #: 224 total cpu time spent up to now is 376.4 secs Computing kpt #: 225 total cpu time spent up to now is 377.7 secs Computing kpt #: 226 total cpu time spent up to now is 379.0 secs Computing kpt #: 227 total cpu time spent up to now is 380.4 secs Computing kpt #: 228 total cpu time spent up to now is 381.7 secs Computing kpt #: 229 total cpu time spent up to now is 382.9 secs Computing kpt #: 230 total cpu time spent up to now is 384.4 secs Computing kpt #: 231 total cpu time spent up to now is 385.7 secs Computing kpt #: 232 total cpu time spent up to now is 387.2 secs Computing kpt #: 233 total cpu time spent up to now is 388.5 secs Computing kpt #: 234 total cpu time spent up to now is 389.8 secs Computing kpt #: 235 total cpu time spent up to now is 391.1 secs Computing kpt #: 236 total cpu time spent up to now is 392.5 secs Computing kpt #: 237 total cpu time spent up to now is 393.9 secs Computing kpt #: 238 total cpu time spent up to now is 395.2 secs Computing kpt #: 239 total cpu time spent up to now is 396.6 secs Computing kpt #: 240 total cpu time spent up to now is 398.0 secs Computing kpt #: 241 total cpu time spent up to now is 399.4 secs Computing kpt #: 242 total cpu time spent up to now is 400.7 secs Computing kpt #: 243 total cpu time spent up to now is 402.1 secs Computing kpt #: 244 total cpu time spent up to now is 403.5 secs Computing kpt #: 245 total cpu time spent up to now is 405.2 secs Computing kpt #: 246 total cpu time spent up to now is 407.1 secs Computing kpt #: 247 total cpu time spent up to now is 408.3 secs Computing kpt #: 248 total cpu time spent up to now is 409.6 secs Computing kpt #: 249 total cpu time spent up to now is 410.9 secs Computing kpt #: 250 total cpu time spent up to now is 412.2 secs Computing kpt #: 251 total cpu time spent up to now is 413.4 secs Computing kpt #: 252 total cpu time spent up to now is 414.7 secs Computing kpt #: 253 total cpu time spent up to now is 416.0 secs Computing kpt #: 254 total cpu time spent up to now is 417.3 secs Computing kpt #: 255 total cpu time spent up to now is 418.6 secs Computing kpt #: 256 total cpu time spent up to now is 419.8 secs Computing kpt #: 257 total cpu time spent up to now is 421.1 secs Computing kpt #: 258 total cpu time spent up to now is 422.4 secs Computing kpt #: 259 total cpu time spent up to now is 423.7 secs Computing kpt #: 260 total cpu time spent up to now is 425.0 secs Computing kpt #: 261 total cpu time spent up to now is 426.2 secs Computing kpt #: 262 total cpu time spent up to now is 427.5 secs Computing kpt #: 263 total cpu time spent up to now is 428.8 secs Computing kpt #: 264 total cpu time spent up to now is 430.1 secs Computing kpt #: 265 total cpu time spent up to now is 431.4 secs Computing kpt #: 266 total cpu time spent up to now is 432.7 secs Computing kpt #: 267 total cpu time spent up to now is 434.0 secs Computing kpt #: 268 total cpu time spent up to now is 435.3 secs Computing kpt #: 269 total cpu time spent up to now is 437.1 secs Computing kpt #: 270 total cpu time spent up to now is 438.8 secs Computing kpt #: 271 total cpu time spent up to now is 440.6 secs Computing kpt #: 272 total cpu time spent up to now is 442.3 secs Computing kpt #: 273 total cpu time spent up to now is 444.1 secs Computing kpt #: 274 total cpu time spent up to now is 445.8 secs Computing kpt #: 275 total cpu time spent up to now is 447.3 secs Computing kpt #: 276 total cpu time spent up to now is 449.1 secs Computing kpt #: 277 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 452.1 secs Computing kpt #: 278 total cpu time spent up to now is 453.9 secs Computing kpt #: 279 total cpu time spent up to now is 455.4 secs Computing kpt #: 280 total cpu time spent up to now is 456.8 secs Computing kpt #: 281 total cpu time spent up to now is 458.2 secs Computing kpt #: 282 total cpu time spent up to now is 459.8 secs Computing kpt #: 283 total cpu time spent up to now is 461.2 secs Computing kpt #: 284 total cpu time spent up to now is 462.6 secs Computing kpt #: 285 total cpu time spent up to now is 464.0 secs Computing kpt #: 286 total cpu time spent up to now is 465.4 secs Computing kpt #: 287 total cpu time spent up to now is 466.8 secs Computing kpt #: 288 total cpu time spent up to now is 468.2 secs Computing kpt #: 289 total cpu time spent up to now is 469.6 secs Computing kpt #: 290 total cpu time spent up to now is 471.2 secs ethr = 2.78E-11, avg # of iterations = 30.4 total cpu time spent up to now is 471.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4903 PWs) bands (ev): -8.3299 -8.3299 -8.0387 -8.0387 0.1058 0.1058 0.1370 0.1370 0.2489 0.2489 0.2681 0.2681 0.3623 0.3623 0.5610 0.5610 1.2093 1.2093 1.3929 1.3929 1.4022 1.4022 1.6057 1.6057 1.7564 1.7564 3.6197 3.6197 3.9347 3.9347 4.0400 4.0400 4.6581 4.6581 4.7049 4.7049 5.8348 5.8348 7.0956 7.0956 10.0780 10.0780 10.3125 10.3125 k = 0.0125 0.0072-0.0000 ( 4883 PWs) bands (ev): -8.3296 -8.3296 -8.0386 -8.0383 0.1042 0.1082 0.1364 0.1376 0.2489 0.2489 0.2661 0.2706 0.3625 0.3625 0.5592 0.5636 1.2077 1.2108 1.3929 1.3929 1.3993 1.4051 1.6057 1.6058 1.7525 1.7604 3.6129 3.6211 3.9295 3.9296 4.0381 4.0404 4.6509 4.6595 4.6992 4.6992 5.8427 5.8450 7.0959 7.1064 10.0711 10.0830 10.3092 10.3101 k = 0.0250 0.0144-0.0000 ( 4867 PWs) bands (ev): -8.3284 -8.3284 -8.0382 -8.0376 0.1033 0.1113 0.1358 0.1382 0.2490 0.2491 0.2645 0.2735 0.3632 0.3633 0.5580 0.5667 1.2059 1.2121 1.3929 1.3929 1.3964 1.4081 1.6058 1.6058 1.7488 1.7646 3.6003 3.6169 3.9145 3.9150 4.0344 4.0387 4.6363 4.6519 4.6844 4.6858 5.8681 5.8725 7.1073 7.1283 10.0615 10.0853 10.2990 10.3049 k = 0.0375 0.0217-0.0000 ( 4867 PWs) bands (ev): -8.3266 -8.3265 -8.0374 -8.0364 0.1031 0.1149 0.1352 0.1386 0.2490 0.2494 0.2633 0.2767 0.3642 0.3646 0.5575 0.5704 1.2038 1.2133 1.3927 1.3928 1.3936 1.4109 1.6059 1.6059 1.7451 1.7689 3.5820 3.6070 3.8909 3.8924 4.0280 4.0338 4.6109 4.6274 4.6666 4.6746 5.9091 5.9151 7.1294 7.1607 10.0478 10.0827 10.2850 10.3001 k = 0.0500 0.0289-0.0000 ( 4865 PWs) bands (ev): -8.3239 -8.3239 -8.0362 -8.0349 0.1037 0.1190 0.1346 0.1388 0.2490 0.2499 0.2625 0.2804 0.3657 0.3665 0.5577 0.5748 1.2014 1.2145 1.3903 1.3927 1.3930 1.4137 1.6059 1.6060 1.7415 1.7734 3.5578 3.5912 3.8604 3.8632 4.0179 4.0248 4.5737 4.5879 4.6496 4.6665 5.9629 5.9700 7.1616 7.2029 10.0279 10.0709 10.2733 10.2983 k = 0.0625 0.0361-0.0000 ( 4865 PWs) bands (ev): -8.3206 -8.3206 -8.0347 -8.0331 0.1051 0.1234 0.1339 0.1388 0.2490 0.2506 0.2624 0.2845 0.3674 0.3690 0.5587 0.5798 1.1986 1.2156 1.3873 1.3926 1.3930 1.4165 1.6059 1.6062 1.7380 1.7781 3.5274 3.5692 3.8246 3.8287 4.0032 4.0108 4.5284 4.5401 4.6331 4.6578 6.0268 6.0346 7.2028 7.2540 10.0007 10.0464 10.2701 10.3016 k = 0.0750 0.0433-0.0000 ( 4865 PWs) bands (ev): -8.3166 -8.3166 -8.0328 -8.0309 0.1071 0.1277 0.1332 0.1390 0.2490 0.2515 0.2629 0.2889 0.3696 0.3723 0.5605 0.5854 1.1955 1.2167 1.3844 1.3926 1.3931 1.4193 1.6059 1.6063 1.7347 1.7830 3.4908 3.5405 3.7852 3.7902 3.9833 3.9913 4.4789 4.4881 4.6158 4.6475 6.0985 6.1065 7.2520 7.3127 9.9662 10.0090 10.2772 10.3110 k = 0.0875 0.0505-0.0000 ( 4853 PWs) bands (ev): -8.3118 -8.3118 -8.0305 -8.0283 0.1096 0.1306 0.1324 0.1402 0.2492 0.2525 0.2644 0.2936 0.3721 0.3764 0.5632 0.5917 1.1918 1.2178 1.3816 1.3926 1.3933 1.4221 1.6059 1.6066 1.7315 1.7882 3.4479 3.5047 3.7438 3.7488 3.9576 3.9658 4.4283 4.4346 4.5971 4.6350 6.1759 6.1838 7.3080 7.3778 9.9256 9.9620 10.2928 10.3263 k = 0.1000 0.0577-0.0000 ( 4871 PWs) bands (ev): -8.3064 -8.3064 -8.0280 -8.0255 0.1125 0.1308 0.1317 0.1435 0.2495 0.2536 0.2668 0.2987 0.3749 0.3812 0.5668 0.5986 1.1876 1.2188 1.3789 1.3926 1.3935 1.4248 1.6058 1.6067 1.7285 1.7936 3.3989 3.4615 3.7018 3.7051 3.9256 3.9339 4.3788 4.3815 4.5767 4.6204 6.2574 6.2648 7.3695 7.4481 9.8806 9.9091 10.3145 10.3467 k = 0.1125 0.0650-0.0000 ( 4876 PWs) bands (ev): -8.3004 -8.3003 -8.0251 -8.0223 0.1154 0.1290 0.1313 0.1483 0.2501 0.2546 0.2704 0.3040 0.3780 0.3871 0.5714 0.6062 1.1828 1.2197 1.3763 1.3928 1.3939 1.4276 1.6056 1.6069 1.7258 1.7993 3.3443 3.4111 3.6598 3.6600 3.8871 3.8956 4.3305 4.3317 4.5547 4.6037 6.3418 6.3485 7.4351 7.5220 9.8334 9.8531 10.3400 10.3713 k = 0.1250 0.0722-0.0000 ( 4872 PWs) bands (ev): -8.2937 -8.2936 -8.0220 -8.0189 0.1175 0.1260 0.1319 0.1533 0.2512 0.2558 0.2752 0.3095 0.3816 0.3938 0.5771 0.6145 1.1774 1.2207 1.3740 1.3931 1.3946 1.4304 1.6053 1.6071 1.7234 1.8055 3.2845 3.3541 3.6132 3.6189 3.8422 3.8513 4.2824 4.2879 4.5309 4.5849 6.4280 6.4338 7.5034 7.5981 9.7859 9.7964 10.3674 10.3987 k = 0.1375 0.0794-0.0000 ( 4868 PWs) bands (ev): -8.2864 -8.2863 -8.0186 -8.0153 0.1178 0.1223 0.1343 0.1582 0.2526 0.2571 0.2811 0.3152 0.3855 0.4015 0.5838 0.6235 1.1714 1.2215 1.3719 1.3937 1.3954 1.4333 1.6048 1.6073 1.7213 1.8120 3.2204 3.2917 3.5652 3.5784 3.7912 3.8018 4.2375 4.2473 4.5055 4.5641 6.5152 6.5199 7.5730 7.6747 9.7398 9.7406 10.3945 10.4275 k = 0.1500 0.0866-0.0000 ( 4886 PWs) bands (ev): -8.2786 -8.2785 -8.0150 -8.0114 0.1164 0.1178 0.1383 0.1628 0.2546 0.2586 0.2880 0.3210 0.3898 0.4101 0.5917 0.6332 1.1646 1.2223 1.3701 1.3944 1.3965 1.4362 1.6040 1.6074 1.7197 1.8190 3.1527 3.2250 3.5158 3.5381 3.7350 3.7483 4.1956 4.2097 4.4785 4.5414 6.6027 6.6061 7.6424 7.7502 9.6869 9.6967 10.4177 10.4547 k = 0.1625 0.0938-0.0000 ( 4886 PWs) bands (ev): -8.2703 -8.2701 -8.0112 -8.0074 0.1127 0.1138 0.1432 0.1669 0.2570 0.2604 0.2959 0.3269 0.3946 0.4196 0.6008 0.6435 1.1571 1.2230 1.3687 1.3954 1.3978 1.4392 1.6031 1.6075 1.7187 1.8263 3.0824 3.1552 3.4649 3.4978 3.6747 3.6920 4.1562 4.1743 4.4501 4.5169 6.6898 6.6918 7.7103 7.8230 9.6366 9.6580 10.4309 10.4723 k = 0.1750 0.1010-0.0000 ( 4888 PWs) bands (ev): -8.2614 -8.2612 -8.0072 -8.0032 0.1072 0.1105 0.1486 0.1704 0.2601 0.2625 0.3047 0.3330 0.3999 0.4300 0.6111 0.6544 1.1490 1.2236 1.3677 1.3967 1.3994 1.4424 1.6018 1.6075 1.7183 1.8341 3.0101 3.0834 3.4121 3.4570 3.6114 3.6343 4.1188 4.1407 4.4202 4.4907 6.7759 6.7764 7.7752 7.8915 9.5905 9.6248 10.4271 10.4631 k = 0.1875 0.1083-0.0000 ( 4886 PWs) bands (ev): -8.2522 -8.2519 -8.0031 -7.9989 0.1014 0.1066 0.1542 0.1732 0.2637 0.2649 0.3144 0.3391 0.4057 0.4411 0.6226 0.6660 1.1401 1.2242 1.3671 1.3983 1.4012 1.4458 1.6001 1.6074 1.7186 1.8424 2.9368 3.0105 3.3574 3.4154 3.5463 3.5762 4.0829 4.1082 4.3891 4.4629 6.8594 6.8607 7.8358 7.9539 9.5492 9.5980 10.4070 10.4304 k = 0.2000 0.1155-0.0000 ( 4886 PWs) bands (ev): -8.2425 -8.2422 -7.9989 -7.9945 0.0953 0.1023 0.1596 0.1752 0.2677 0.2678 0.3248 0.3453 0.4119 0.4529 0.6353 0.6780 1.1306 1.2247 1.3671 1.4002 1.4034 1.4494 1.5981 1.6073 1.7196 1.8510 2.8629 2.9372 3.3007 3.3722 3.4808 3.5187 4.0477 4.0763 4.3569 4.4337 6.9405 6.9435 7.8910 8.0091 9.5132 9.5780 10.3774 10.3899 k = 0.2125 0.1227-0.0000 ( 4878 PWs) bands (ev): -8.2325 -8.2321 -7.9947 -7.9901 0.0891 0.0978 0.1648 0.1766 0.2708 0.2723 0.3360 0.3517 0.4187 0.4653 0.6491 0.6905 1.1206 1.2251 1.3676 1.4023 1.4058 1.4533 1.5956 1.6071 1.7216 1.8601 2.7891 2.8644 3.2421 3.3266 3.4166 3.4624 4.0132 4.0447 4.3237 4.4032 7.0191 7.0238 7.9400 8.0559 9.4828 9.5648 10.3438 10.3477 k = 0.2250 0.1299-0.0000 ( 4878 PWs) bands (ev): -8.2221 -8.2217 -7.9904 -7.9856 0.0829 0.0931 0.1695 0.1772 0.2743 0.2773 0.3478 0.3583 0.4258 0.4781 0.6639 0.7033 1.1101 1.2256 1.3687 1.4047 1.4085 1.4576 1.5927 1.6068 1.7243 1.8695 2.7159 2.7926 3.1817 3.2766 3.3562 3.4076 3.9788 4.0132 4.2898 4.3716 7.0948 7.1014 7.9820 8.0938 9.4577 9.5576 10.3060 10.3089 k = 0.2375 0.1371-0.0000 ( 4872 PWs) bands (ev): -8.2116 -8.2111 -7.9861 -7.9813 0.0768 0.0885 0.1735 0.1772 0.2780 0.2828 0.3601 0.3651 0.4334 0.4913 0.6796 0.7164 1.0993 1.2262 1.3703 1.4073 1.4115 1.4623 1.5894 1.6065 1.7279 1.8791 2.6439 2.7223 3.1199 3.2206 3.3017 3.3546 3.9446 3.9815 4.2552 4.3390 7.1672 7.1756 8.0168 8.1228 9.4379 9.5553 10.2665 10.2745 k = 0.2500 0.1443-0.0000 ( 4876 PWs) bands (ev): -8.2008 -8.2002 -7.9819 -7.9769 0.0708 0.0838 0.1765 0.1768 0.2820 0.2885 0.3722 0.3729 0.4413 0.5046 0.6959 0.7296 1.0884 1.2269 1.3725 1.4099 1.4147 1.4676 1.5857 1.6060 1.7322 1.8889 2.5734 2.6542 3.0571 3.1590 3.2531 3.3035 3.9103 3.9495 4.2203 4.3058 7.2360 7.2462 8.0445 8.1434 9.4225 9.5560 10.2301 10.2417 k = 0.2625 0.1516-0.0000 ( 4870 PWs) bands (ev): -8.1898 -8.1892 -7.9778 -7.9727 0.0652 0.0794 0.1753 0.1793 0.2863 0.2945 0.3797 0.3861 0.4496 0.5181 0.7124 0.7427 1.0778 1.2279 1.3753 1.4126 1.4182 1.4735 1.5816 1.6055 1.7371 1.8987 2.5050 2.5886 2.9939 3.0940 3.2088 3.2542 3.8760 3.9173 4.1853 4.2719 7.3009 7.3128 8.0655 8.1564 9.4108 9.5577 10.1980 10.2113 k = 0.2750 0.1588-0.0000 ( 4870 PWs) bands (ev): -8.1788 -8.1781 -7.9738 -7.9687 0.0599 0.0752 0.1736 0.1808 0.2907 0.3007 0.3876 0.3996 0.4581 0.5317 0.7288 0.7557 1.0677 1.2291 1.3786 1.4152 1.4218 1.4802 1.5772 1.6050 1.7426 1.9083 2.4392 2.5262 2.9305 3.0275 3.1672 3.2068 3.8417 3.8847 4.1505 4.2377 7.3615 7.3750 8.0803 8.1631 9.4019 9.5583 10.1712 10.1843 k = 0.2875 0.1660-0.0000 ( 4858 PWs) bands (ev): -8.1678 -8.1669 -7.9700 -7.9648 0.0551 0.0714 0.1714 0.1813 0.2952 0.3071 0.3957 0.4134 0.4668 0.5452 0.7444 0.7684 1.0587 1.2309 1.3823 1.4176 1.4257 1.4876 1.5726 1.6045 1.7484 1.9174 2.3763 2.4674 2.8676 2.9607 3.1276 3.1612 3.8074 3.8517 4.1160 4.2034 7.4178 7.4326 8.0900 8.1647 9.3947 9.5560 10.1507 10.1615 k = 0.3000 0.1732-0.0000 ( 4858 PWs) bands (ev): -8.1567 -8.1558 -7.9663 -7.9611 0.0508 0.0679 0.1689 0.1808 0.2998 0.3135 0.4043 0.4273 0.4756 0.5587 0.7586 0.7807 1.0515 1.2330 1.3863 1.4197 1.4298 1.4959 1.5680 1.6040 1.7542 1.9254 2.3170 2.4127 2.8054 2.8943 3.0895 3.1174 3.7732 3.8184 4.0823 4.1692 7.4694 7.4854 8.0953 8.1623 9.3883 9.5495 10.1372 10.1436 k = 0.3125 0.1804-0.0000 ( 4862 PWs) bands (ev): -8.1458 -8.1447 -7.9629 -7.9577 0.0471 0.0650 0.1660 0.1794 0.3045 0.3198 0.4131 0.4412 0.4844 0.5719 0.7705 0.7923 1.0469 1.2357 1.3906 1.4215 1.4339 1.5050 1.5635 1.6037 1.7598 1.9318 2.2619 2.3626 2.7444 2.8287 3.0528 3.0755 3.7392 3.7849 4.0495 4.1353 7.5163 7.5333 8.0971 8.1571 9.3818 9.5384 10.1311 10.1313 k = 0.3250 0.1876-0.0000 ( 4866 PWs) bands (ev): -8.1350 -8.1338 -7.9598 -7.9546 0.0441 0.0626 0.1628 0.1771 0.3091 0.3259 0.4222 0.4551 0.4933 0.5850 0.7793 0.8031 1.0455 1.2390 1.3949 1.4228 1.4380 1.5146 1.5595 1.6039 1.7649 1.9357 2.2121 2.3174 2.6849 2.7642 3.0177 3.0356 3.7056 3.7512 4.0180 4.1020 7.5586 7.5763 8.0964 8.1499 9.3745 9.5228 10.1251 10.1322 k = 0.3375 0.1949-0.0000 ( 4858 PWs) bands (ev): -8.1244 -8.1232 -7.9569 -7.9518 0.0417 0.0608 0.1593 0.1739 0.3137 0.3319 0.4316 0.4688 0.5021 0.5977 0.7845 0.8130 1.0480 1.2427 1.3991 1.4236 1.4418 1.5246 1.5565 1.6048 1.7692 1.9357 2.1688 2.2777 2.6274 2.7012 2.9841 2.9978 3.6725 3.7174 3.9880 4.0696 7.5963 7.6144 8.0938 8.1415 9.3661 9.5032 10.1254 10.1399 k = 0.3500 0.2021-0.0000 ( 4864 PWs) bands (ev): -8.1141 -8.1128 -7.9543 -7.9493 0.0402 0.0595 0.1556 0.1699 0.3183 0.3374 0.4412 0.4821 0.5108 0.6100 0.7858 0.8218 1.0544 1.2469 1.4028 1.4239 1.4450 1.5340 1.5550 1.6072 1.7727 1.9302 2.1333 2.2434 2.5722 2.6399 2.9522 2.9622 3.6401 3.6839 3.9598 4.0381 7.6295 7.6477 8.0900 8.1326 9.3563 9.4808 10.1319 10.1533 k = 0.3625 0.2093-0.0000 ( 4864 PWs) bands (ev): -8.1041 -8.1027 -7.9520 -7.9472 0.0394 0.0590 0.1516 0.1652 0.3228 0.3425 0.4510 0.4951 0.5193 0.6215 0.7838 0.8294 1.0647 1.2514 1.4059 1.4237 1.4475 1.5421 1.5556 1.6119 1.7751 1.9184 2.1065 2.2147 2.5199 2.5806 2.9222 2.9289 3.6088 3.6507 3.9335 4.0079 7.6584 7.6765 8.0855 8.1235 9.3453 9.4565 10.1443 10.1714 k = 0.3750 0.2165-0.0000 ( 4868 PWs) bands (ev): -8.0946 -8.0931 -7.9501 -7.9454 0.0394 0.0590 0.1474 0.1598 0.3271 0.3470 0.4611 0.5074 0.5276 0.6321 0.7793 0.8358 1.0780 1.2561 1.4079 1.4229 1.4490 1.5475 1.5589 1.6200 1.7766 1.9007 2.0875 2.1910 2.4711 2.5238 2.8941 2.8981 3.5786 3.6183 3.9094 3.9792 7.6834 7.7012 8.0807 8.1146 9.3335 9.4314 10.1618 10.1930 k = 0.3875 0.2237-0.0000 ( 4868 PWs) bands (ev): -8.0855 -8.0840 -7.9484 -7.9440 0.0402 0.0597 0.1430 0.1539 0.3313 0.3510 0.4715 0.5190 0.5355 0.6410 0.7736 0.8407 1.0936 1.2606 1.4084 1.4215 1.4500 1.5498 1.5652 1.6315 1.7778 1.8795 2.0734 2.1715 2.4266 2.4701 2.8682 2.8699 3.5500 3.5869 3.8877 3.9522 7.7048 7.7218 8.0759 8.1061 9.3211 9.4063 10.1836 10.2171 k = 0.4000 0.2309-0.0000 ( 4872 PWs) bands (ev): -8.0770 -8.0755 -7.9471 -7.9429 0.0418 0.0610 0.1384 0.1476 0.3354 0.3544 0.4821 0.5296 0.5430 0.6475 0.7683 0.8440 1.1106 1.2646 1.4070 1.4195 1.4512 1.5493 1.5741 1.6459 1.7790 1.8580 2.0611 2.1549 2.3871 2.4203 2.8445 2.8445 3.5233 3.5569 3.8683 3.9270 7.7229 7.7390 8.0715 8.0981 9.3088 9.3820 10.2084 10.2426 k = 0.4125 0.2382-0.0000 ( 4864 PWs) bands (ev): -8.0692 -8.0677 -7.9461 -7.9422 0.0442 0.0628 0.1337 0.1408 0.3393 0.3571 0.4931 0.5393 0.5499 0.6505 0.7651 0.8458 1.1285 1.2678 1.4039 1.4170 1.4533 1.5464 1.5852 1.6614 1.7812 1.8392 2.0476 2.1390 2.3535 2.3756 2.8220 2.8233 3.4987 3.5288 3.8515 3.9039 7.7380 7.7529 8.0676 8.0909 9.2970 9.3591 10.2350 10.2682 k = 0.4250 0.2454-0.0000 ( 4872 PWs) bands (ev): -8.0621 -8.0607 -7.9453 -7.9418 0.0473 0.0651 0.1289 0.1339 0.3429 0.3592 0.5043 0.5478 0.5563 0.6493 0.7652 0.8459 1.1464 1.2698 1.3997 1.4139 1.4565 1.5417 1.5975 1.6759 1.7850 1.8259 2.0310 2.1215 2.3263 2.3377 2.8025 2.8046 3.4767 3.5029 3.8374 3.8830 7.7506 7.7639 8.0643 8.0843 9.2862 9.3379 10.2621 10.2930 k = 0.4375 0.2526-0.0000 ( 4880 PWs) bands (ev): -8.0558 -8.0545 -7.9447 -7.9417 0.0511 0.0678 0.1240 0.1269 0.3463 0.3606 0.5159 0.5550 0.5621 0.6438 0.7688 0.8443 1.1640 1.2700 1.3954 1.4103 1.4608 1.5355 1.6105 1.6863 1.7915 1.8215 2.0108 2.1001 2.3055 2.3081 2.7861 2.7885 3.4576 3.4797 3.8259 3.8645 7.7608 7.7724 8.0616 8.0784 9.2769 9.3190 10.2884 10.3158 k = 0.4500 0.2598-0.0000 ( 4880 PWs) bands (ev): -8.0504 -8.0493 -7.9443 -7.9417 0.0555 0.0706 0.1192 0.1200 0.3495 0.3614 0.5278 0.5609 0.5671 0.6350 0.7755 0.8411 1.1811 1.2682 1.3918 1.4065 1.4661 1.5283 1.6234 1.6903 1.8012 1.8283 1.9872 2.0736 2.2875 2.2904 2.7728 2.7752 3.4418 3.4596 3.8173 3.8484 7.7691 7.7787 8.0598 8.0733 9.2695 9.3024 10.3127 10.3356 k = 0.4625 0.2670-0.0000 ( 4876 PWs) bands (ev): -8.0461 -8.0452 -7.9439 -7.9420 0.0603 0.0733 0.1136 0.1145 0.3524 0.3616 0.5398 0.5653 0.5715 0.6240 0.7841 0.8362 1.1972 1.2640 1.3896 1.4025 1.4723 1.5204 1.6355 1.6882 1.8146 1.8453 1.9615 2.0425 2.2748 2.2798 2.7625 2.7646 3.4296 3.4431 3.8114 3.8349 7.7756 7.7830 8.0587 8.0689 9.2643 9.2886 10.3337 10.3514 k = 0.4750 0.2742-0.0000 ( 4878 PWs) bands (ev): -8.0428 -8.0422 -7.9437 -7.9423 0.0653 0.0753 0.1084 0.1103 0.3549 0.3612 0.5515 0.5682 0.5756 0.6119 0.7937 0.8297 1.2122 1.2575 1.3890 1.3986 1.4792 1.5119 1.6466 1.6824 1.8318 1.8690 1.9356 2.0084 2.2680 2.2727 2.7554 2.7569 3.4213 3.4303 3.8083 3.8240 7.7805 7.7855 8.0585 8.0653 9.2615 9.2775 10.3504 10.3625 k = 0.4875 0.2815-0.0000 ( 4874 PWs) bands (ev): -8.0408 -8.0405 -7.9434 -7.9427 0.0701 0.0758 0.1052 0.1068 0.3571 0.3603 0.5616 0.5693 0.5805 0.5996 0.8036 0.8220 1.2260 1.2488 1.3898 1.3949 1.4868 1.5034 1.6568 1.6747 1.8523 1.8888 1.9188 1.9735 2.2654 2.2681 2.7513 2.7521 3.4171 3.4216 3.8080 3.8159 7.7839 7.7864 8.0590 8.0624 9.2613 9.2692 10.3620 10.3681 k = 0.5000 0.2887-0.0000 ( 4874 PWs) bands (ev): -8.0400 -8.0400 -7.9430 -7.9430 0.0739 0.0739 0.1048 0.1048 0.3589 0.3589 0.5676 0.5676 0.5884 0.5884 0.8132 0.8132 1.2383 1.2383 1.3919 1.3919 1.4949 1.4949 1.6661 1.6661 1.8747 1.8747 1.9401 1.9401 2.2657 2.2657 2.7502 2.7502 3.4172 3.4172 3.8105 3.8105 7.7859 7.7859 8.0603 8.0603 9.2638 9.2638 10.3680 10.3680 k = 0.5000 0.2887-0.0000 ( 4874 PWs) bands (ev): -8.0400 -8.0400 -7.9430 -7.9430 0.0739 0.0739 0.1048 0.1048 0.3589 0.3589 0.5676 0.5676 0.5884 0.5884 0.8132 0.8132 1.2383 1.2383 1.3919 1.3919 1.4949 1.4949 1.6661 1.6661 1.8747 1.8747 1.9401 1.9401 2.2657 2.2657 2.7502 2.7502 3.4172 3.4172 3.8105 3.8105 7.7859 7.7859 8.0603 8.0603 9.2638 9.2638 10.3680 10.3680 k = 0.4928 0.3012-0.0000 ( 4878 PWs) bands (ev): -8.0399 -8.0397 -7.9431 -7.9429 0.0733 0.0755 0.1052 0.1058 0.3577 0.3602 0.5676 0.5681 0.5813 0.5957 0.8089 0.8168 1.2343 1.2424 1.3861 1.3972 1.4797 1.5101 1.6631 1.6687 1.8724 1.8767 1.9317 1.9490 2.2494 2.2817 2.7348 2.7617 3.4079 3.4240 3.8012 3.8140 7.7843 7.7969 8.0640 8.0688 9.2567 9.2693 10.3674 10.3684 k = 0.4855 0.3138-0.0000 ( 4866 PWs) bands (ev): -8.0393 -8.0391 -7.9432 -7.9428 0.0738 0.0782 0.1072 0.1084 0.3565 0.3615 0.5681 0.5689 0.5743 0.6032 0.8041 0.8197 1.2305 1.2467 1.3798 1.4019 1.4647 1.5251 1.6596 1.6707 1.8702 1.8785 1.9240 1.9586 2.2328 2.2978 2.7154 2.7695 3.3961 3.4283 3.7860 3.8116 7.7920 7.8172 8.0796 8.0894 9.2482 9.2730 10.3664 10.3687 k = 0.4783 0.3263-0.0000 ( 4872 PWs) bands (ev): -8.0384 -8.0381 -7.9433 -7.9427 0.0752 0.0820 0.1106 0.1125 0.3553 0.3628 0.5674 0.5692 0.5703 0.6107 0.7988 0.8219 1.2268 1.2510 1.3732 1.4060 1.4499 1.5397 1.6557 1.6722 1.8680 1.8798 1.9170 1.9685 2.2156 2.3139 2.6923 2.7740 3.3818 3.4299 3.7654 3.8035 7.8086 7.8464 8.1068 8.1218 9.2383 9.2744 10.3651 10.3692 k = 0.4710 0.3389-0.0000 ( 4874 PWs) bands (ev): -8.0371 -8.0366 -7.9434 -7.9426 0.0777 0.0869 0.1152 0.1178 0.3541 0.3643 0.5608 0.5711 0.5720 0.6184 0.7931 0.8232 1.2231 1.2554 1.3664 1.4095 1.4353 1.5535 1.6512 1.6731 1.8660 1.8807 1.9108 1.9788 2.1978 2.3298 2.6660 2.7757 3.3652 3.4291 3.7396 3.7902 7.8338 7.8842 8.1449 8.1654 9.2270 9.2732 10.3634 10.3700 k = 0.4638 0.3514-0.0000 ( 4878 PWs) bands (ev): -8.0355 -8.0349 -7.9435 -7.9425 0.0812 0.0928 0.1210 0.1244 0.3531 0.3659 0.5544 0.5737 0.5741 0.6262 0.7873 0.8237 1.2193 1.2598 1.3597 1.4123 1.4211 1.5663 1.6464 1.6734 1.8644 1.8809 1.9054 1.9892 2.1790 2.3452 2.6375 2.7753 3.3464 3.4256 3.7094 3.7719 7.8666 7.9297 8.1930 8.2196 9.2143 9.2689 10.3615 10.3718 k = 0.4565 0.3640-0.0000 ( 4872 PWs) bands (ev): -8.0334 -8.0327 -7.9437 -7.9425 0.0856 0.0997 0.1278 0.1320 0.3521 0.3678 0.5483 0.5766 0.5773 0.6342 0.7813 0.8233 1.2153 1.2641 1.3530 1.4073 1.4144 1.5773 1.6414 1.6731 1.8631 1.8807 1.9009 1.9998 2.1593 2.3594 2.6081 2.7736 3.3255 3.4196 3.6754 3.7493 7.9064 7.9821 8.2501 8.2833 9.2000 9.2609 10.3595 10.3752 k = 0.4493 0.3765-0.0000 ( 4874 PWs) bands (ev): -8.0311 -8.0302 -7.9438 -7.9425 0.0909 0.1076 0.1354 0.1403 0.3513 0.3699 0.5424 0.5796 0.5820 0.6422 0.7753 0.8221 1.2108 1.2681 1.3466 1.3938 1.4159 1.5858 1.6366 1.6721 1.8624 1.8798 1.8975 2.0104 2.1386 2.3707 2.5804 2.7713 3.3028 3.4111 3.6384 3.7230 7.9521 8.0406 8.3150 8.3552 9.1842 9.2489 10.3581 10.3809 k = 0.4420 0.3891-0.0000 ( 4874 PWs) bands (ev): -8.0284 -8.0274 -7.9441 -7.9425 0.0970 0.1163 0.1435 0.1492 0.3508 0.3724 0.5370 0.5830 0.5880 0.6505 0.7693 0.8201 1.2057 1.2718 1.3404 1.3809 1.4168 1.5908 1.6327 1.6702 1.8621 1.8784 1.8954 2.0207 2.1170 2.3760 2.5581 2.7693 3.2785 3.4000 3.5991 3.6934 8.0026 8.1042 8.3861 8.4339 9.1668 9.2326 10.3579 10.3902 k = 0.4348 0.4016-0.0000 ( 4870 PWs) bands (ev): -8.0254 -8.0243 -7.9444 -7.9426 0.1039 0.1257 0.1521 0.1583 0.3505 0.3753 0.5320 0.5871 0.5954 0.6589 0.7635 0.8173 1.1997 1.2750 1.3341 1.3690 1.4170 1.5912 1.6304 1.6675 1.8622 1.8765 1.8946 2.0307 2.0947 2.3710 2.5462 2.7682 3.2531 3.3863 3.5584 3.6610 8.0569 8.1716 8.4619 8.5176 9.1480 9.2123 10.3600 10.4041 k = 0.4275 0.4142-0.0000 ( 4862 PWs) bands (ev): -8.0222 -8.0209 -7.9447 -7.9429 0.1114 0.1355 0.1608 0.1675 0.3504 0.3786 0.5275 0.5919 0.6044 0.6674 0.7579 0.8140 1.1929 1.2774 1.3265 1.3592 1.4168 1.5868 1.6296 1.6639 1.8626 1.8743 1.8953 2.0401 2.0721 2.3540 2.5473 2.7686 3.2269 3.3702 3.5171 3.6265 8.1139 8.2419 8.5404 8.6041 9.1279 9.1880 10.3659 10.4238 k = 0.4203 0.4267-0.0000 ( 4864 PWs) bands (ev): -8.0187 -8.0173 -7.9452 -7.9432 0.1193 0.1453 0.1698 0.1763 0.3508 0.3822 0.5237 0.5974 0.6151 0.6761 0.7527 0.8100 1.1849 1.2788 1.3168 1.3525 1.4160 1.5789 1.6291 1.6592 1.8633 1.8718 1.8974 2.0486 2.0498 2.3277 2.5596 2.7710 3.2004 3.3515 3.4761 3.5900 8.1724 8.3139 8.6197 8.6910 9.1072 9.1606 10.3773 10.4504 k = 0.4130 0.4393-0.0000 ( 4868 PWs) bands (ev): -8.0150 -8.0134 -7.9458 -7.9437 0.1277 0.1547 0.1789 0.1847 0.3514 0.3860 0.5208 0.6038 0.6275 0.6850 0.7480 0.8057 1.1758 1.2788 1.3046 1.3490 1.4146 1.5689 1.6278 1.6534 1.8640 1.8693 1.9005 2.0282 2.0562 2.2964 2.5792 2.7758 3.1741 3.3304 3.4359 3.5521 8.2314 8.3865 8.6974 8.7752 9.0865 9.1307 10.3964 10.4851 k = 0.4058 0.4518-0.0000 ( 4882 PWs) bands (ev): -8.0111 -8.0094 -7.9466 -7.9444 0.1361 0.1632 0.1884 0.1924 0.3524 0.3897 0.5187 0.6113 0.6416 0.6940 0.7439 0.8012 1.1657 1.2770 1.2906 1.3478 1.4128 1.5576 1.6253 1.6465 1.8650 1.8669 1.9041 2.0084 2.0626 2.2634 2.6036 2.7830 3.1485 3.3072 3.3973 3.5130 8.2899 8.4585 8.7713 8.8527 9.0673 9.0993 10.4253 10.5289 k = 0.3986 0.4644-0.0000 ( 4874 PWs) bands (ev): -8.0071 -8.0052 -7.9476 -7.9452 0.1446 0.1703 0.1982 0.1993 0.3537 0.3931 0.5177 0.6198 0.6570 0.7033 0.7407 0.7969 1.1545 1.2728 1.2757 1.3485 1.4107 1.5460 1.6217 1.6386 1.8649 1.8661 1.9070 1.9913 2.0675 2.2306 2.6313 2.7930 3.1242 3.2821 3.3606 3.4730 8.3469 8.5290 8.8390 8.9177 9.0533 9.0677 10.4660 10.5828 k = 0.3913 0.4769-0.0000 ( 4880 PWs) bands (ev): -8.0029 -8.0008 -7.9487 -7.9463 0.1527 0.1760 0.2056 0.2083 0.3553 0.3959 0.5179 0.6292 0.6730 0.7127 0.7386 0.7932 1.1424 1.2604 1.2657 1.3502 1.4082 1.5351 1.6169 1.6299 1.8632 1.8673 1.9080 1.9785 2.0707 2.1994 2.6615 2.8056 3.1015 3.2556 3.3259 3.4324 8.4015 8.5968 8.8978 8.9582 9.0376 9.0545 10.5203 10.6476 k = 0.3841 0.4895-0.0000 ( 4880 PWs) bands (ev): -7.9986 -7.9964 -7.9501 -7.9476 0.1603 0.1804 0.2111 0.2182 0.3572 0.3976 0.5193 0.6394 0.6885 0.7221 0.7380 0.7909 1.1297 1.2450 1.2552 1.3529 1.4054 1.5257 1.6114 1.6207 1.8622 1.8685 1.9056 1.9712 2.0719 2.1706 2.6936 2.8209 3.0809 3.2281 3.2937 3.3916 8.4530 8.6607 8.9420 8.9662 9.0142 9.0777 10.5887 10.7232 k = 0.3768 0.5020-0.0000 ( 4888 PWs) bands (ev): -7.9943 -7.9919 -7.9517 -7.9491 0.1672 0.1835 0.2160 0.2277 0.3594 0.3983 0.5216 0.6498 0.7019 0.7311 0.7395 0.7913 1.1170 1.2300 1.2411 1.3561 1.4024 1.5185 1.6053 1.6114 1.8617 1.8694 1.9001 1.9696 2.0706 2.1452 2.7273 2.8389 3.0624 3.1999 3.2642 3.3511 8.5004 8.7194 8.9517 8.9595 9.0176 9.1054 10.6706 10.8081 k = 0.3696 0.5146-0.0000 ( 4892 PWs) bands (ev): -7.9900 -7.9873 -7.9535 -7.9510 0.1731 0.1856 0.2203 0.2363 0.3619 0.3977 0.5246 0.6598 0.7114 0.7391 0.7436 0.7951 1.1055 1.2156 1.2238 1.3597 1.3993 1.5139 1.5990 1.6024 1.8617 1.8695 1.8934 1.9721 2.0663 2.1240 2.7624 2.8592 3.0460 3.1705 3.2384 3.3116 8.5429 8.7708 8.9332 8.9525 9.0423 9.1250 10.7631 10.8989 k = 0.3623 0.5271-0.0000 ( 4882 PWs) bands (ev): -7.9858 -7.9828 -7.9557 -7.9532 0.1779 0.1869 0.2242 0.2437 0.3648 0.3961 0.5280 0.6690 0.7158 0.7466 0.7506 0.8016 1.0968 1.2021 1.2039 1.3637 1.3961 1.5119 1.5927 1.5941 1.8622 1.8682 1.8880 1.9769 2.0582 2.1080 2.7984 2.8819 3.0310 3.1395 3.2172 3.2742 8.5797 8.8115 8.9113 8.9517 9.0650 9.1342 10.8609 10.9888 k = 0.3551 0.5397-0.0000 ( 4880 PWs) bands (ev): -7.9816 -7.9784 -7.9581 -7.9557 0.1816 0.1876 0.2275 0.2498 0.3681 0.3935 0.5313 0.6770 0.7155 0.7541 0.7603 0.8072 1.0934 1.1826 1.1894 1.3678 1.3927 1.5119 1.5868 1.5871 1.8627 1.8653 1.8850 1.9832 2.0467 2.0974 2.8351 2.9065 3.0162 3.1067 3.2014 3.2405 8.6096 8.8377 8.8917 8.9619 9.0817 9.1335 10.9551 11.0674 k = 0.3478 0.5522-0.0000 ( 4884 PWs) bands (ev): -7.9777 -7.9740 -7.9608 -7.9586 0.1842 0.1877 0.2301 0.2542 0.3719 0.3899 0.5341 0.6842 0.7117 0.7616 0.7717 0.8082 1.0972 1.1613 1.1779 1.3721 1.3891 1.5133 1.5817 1.5818 1.8624 1.8630 1.8835 1.9907 2.0336 2.0907 2.8720 2.9324 2.9998 3.0728 3.1909 3.2129 8.6318 8.8502 8.8760 8.9818 9.0929 9.1249 11.0335 11.1208 k = 0.3406 0.5648-0.0000 ( 4888 PWs) bands (ev): -7.9743 -7.9698 -7.9634 -7.9619 0.1859 0.1874 0.2317 0.2568 0.3762 0.3857 0.5360 0.6913 0.7059 0.7684 0.7833 0.8029 1.1089 1.1415 1.1679 1.3765 1.3852 1.5149 1.5783 1.5784 1.8610 1.8628 1.8826 1.9994 2.0208 2.0868 2.9074 2.9575 2.9806 3.0400 3.1858 3.1941 8.6453 8.8555 8.8651 9.0026 9.0999 9.1124 11.0867 11.1553 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): -7.9727 -7.9664 -7.9649 -7.9649 0.1869 0.1869 0.2323 0.2577 0.3809 0.3809 0.5367 0.6987 0.6987 0.7723 0.7934 0.7934 1.1249 1.1249 1.1624 1.3809 1.3809 1.5156 1.5771 1.5771 1.8617 1.8617 1.8821 2.0093 2.0093 2.0855 2.9294 2.9689 2.9689 3.0213 3.1859 3.1859 8.6497 8.8590 8.8590 9.0124 9.1039 9.1039 11.1070 11.1677 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): -7.9727 -7.9664 -7.9649 -7.9649 0.1869 0.1869 0.2323 0.2577 0.3809 0.3809 0.5367 0.6987 0.6987 0.7723 0.7934 0.7934 1.1249 1.1249 1.1624 1.3809 1.3809 1.5156 1.5771 1.5771 1.8617 1.8617 1.8821 2.0093 2.0093 2.0855 2.9294 2.9689 2.9689 3.0213 3.1859 3.1859 8.6497 8.8590 8.8590 9.0124 9.1039 9.1039 11.1070 11.1677 k = 0.3261 0.5648-0.0000 ( 4890 PWs) bands (ev): -7.9745 -7.9699 -7.9635 -7.9617 0.1861 0.1873 0.2317 0.2568 0.3758 0.3862 0.5360 0.6905 0.7067 0.7641 0.7902 0.8004 1.1131 1.1314 1.1736 1.3763 1.3853 1.5147 1.5782 1.5784 1.8593 1.8637 1.8835 1.9998 2.0207 2.0869 2.9086 2.9455 2.9935 3.0381 3.1886 3.1910 8.6456 8.8572 8.8636 9.0011 9.1060 9.1078 11.0872 11.1522 k = 0.3188 0.5522-0.0000 ( 4882 PWs) bands (ev): -7.9783 -7.9744 -7.9607 -7.9580 0.1852 0.1872 0.2299 0.2543 0.3703 0.3917 0.5339 0.6813 0.7152 0.7448 0.7943 0.8032 1.1074 1.1256 1.2017 1.3711 1.3897 1.5123 1.5813 1.5822 1.8557 1.8640 1.8904 1.9926 2.0336 2.0915 2.8727 2.9098 3.0279 3.0678 3.2010 3.2011 8.6339 8.8586 8.8705 8.9728 9.1072 9.1202 11.0361 11.1228 k = 0.3116 0.5397-0.0000 ( 4879 PWs) bands (ev): -7.9830 -7.9794 -7.9577 -7.9546 0.1842 0.1868 0.2269 0.2501 0.3647 0.3973 0.5304 0.6707 0.7227 0.7236 0.7994 0.8015 1.1081 1.1169 1.2358 1.3654 1.3938 1.5089 1.5855 1.5883 1.8508 1.8613 1.9046 1.9883 2.0482 2.0995 2.8322 2.8718 3.0626 3.1003 3.2159 3.2219 8.6160 8.8621 8.8797 8.9357 9.1081 9.1334 10.9627 11.0807 k = 0.3043 0.5271-0.0000 ( 4889 PWs) bands (ev): -7.9883 -7.9849 -7.9549 -7.9515 0.1829 0.1861 0.2227 0.2446 0.3589 0.4030 0.5257 0.6578 0.7012 0.7310 0.7964 0.8041 1.1077 1.1147 1.2717 1.3590 1.3976 1.5050 1.5898 1.5964 1.8450 1.8565 1.9255 1.9877 2.0647 2.1110 2.7895 2.8335 3.0967 3.1336 3.2357 3.2497 8.5926 8.8670 8.8815 8.9038 9.1089 9.1442 10.8739 11.0142 k = 0.2971 0.5146-0.0000 ( 4895 PWs) bands (ev): -7.9941 -7.9909 -7.9524 -7.9487 0.1814 0.1853 0.2176 0.2381 0.3532 0.4084 0.5199 0.6413 0.6827 0.7353 0.7906 0.8083 1.0984 1.1263 1.3077 1.3519 1.4010 1.5014 1.5938 1.6060 1.8387 1.8507 1.9523 1.9916 2.0833 2.1259 2.7458 2.7958 3.1301 3.1668 3.2605 3.2831 8.5645 8.8405 8.8727 8.9141 9.1103 9.1514 10.7765 10.9217 k = 0.2899 0.5020-0.0000 ( 4887 PWs) bands (ev): -8.0004 -7.9973 -7.9502 -7.9463 0.1794 0.1842 0.2116 0.2311 0.3475 0.4135 0.5132 0.6212 0.6681 0.7337 0.7881 0.8119 1.0893 1.1415 1.3425 1.3442 1.4041 1.4983 1.5972 1.6161 1.8325 1.8440 1.9843 2.0011 2.1041 2.1442 2.7020 2.7591 3.1633 3.1996 3.2899 3.3208 8.5321 8.7904 8.8785 8.9336 9.1128 9.1549 10.6751 10.8190 k = 0.2826 0.4895-0.0000 ( 4891 PWs) bands (ev): -8.0071 -8.0042 -7.9483 -7.9442 0.1766 0.1830 0.2050 0.2241 0.3419 0.4181 0.5056 0.5990 0.6563 0.7250 0.7905 0.8149 1.0806 1.1590 1.3358 1.3750 1.4067 1.4959 1.5999 1.6258 1.8270 1.8369 2.0171 2.0204 2.1278 2.1656 2.6589 2.7242 3.1966 3.2321 3.3236 3.3617 8.4960 8.7372 8.8835 8.9566 9.1174 9.1549 10.5725 10.7137 k = 0.2754 0.4769-0.0000 ( 4895 PWs) bands (ev): -8.0144 -8.0116 -7.9468 -7.9424 0.1726 0.1814 0.1981 0.2179 0.3363 0.4221 0.4973 0.5765 0.6459 0.7118 0.7960 0.8171 1.0724 1.1778 1.3269 1.4025 1.4108 1.4946 1.6019 1.6340 1.8231 1.8295 2.0403 2.0594 2.1551 2.1902 2.6169 2.6915 3.2303 3.2644 3.3607 3.4051 8.4564 8.6815 8.8862 8.9819 9.1253 9.1523 10.4708 10.6087 k = 0.2681 0.4644-0.0000 ( 4903 PWs) bands (ev): -8.0221 -8.0194 -7.9456 -7.9411 0.1671 0.1790 0.1915 0.2130 0.3307 0.4252 0.4884 0.5546 0.6364 0.6964 0.8025 0.8187 1.0647 1.1971 1.3176 1.4087 1.4319 1.4942 1.6034 1.6401 1.8215 1.8221 2.0708 2.0993 2.1875 2.2175 2.5768 2.6618 3.2647 3.2971 3.4005 3.4503 8.4138 8.6237 8.8852 9.0075 9.1379 9.1491 10.3711 10.5055 k = 0.2609 0.4518-0.0000 ( 4899 PWs) bands (ev): -8.0303 -8.0277 -7.9448 -7.9402 0.1601 0.1745 0.1867 0.2098 0.3251 0.4273 0.4790 0.5337 0.6273 0.6804 0.8089 0.8197 1.0577 1.2164 1.3081 1.4097 1.4534 1.4949 1.6043 1.6440 1.8147 1.8230 2.1080 2.1378 2.2265 2.2476 2.5394 2.6357 3.2999 3.3305 3.4424 3.4968 8.3684 8.5639 8.8793 9.0292 9.1496 9.1564 10.2745 10.4050 k = 0.2536 0.4393-0.0000 ( 4905 PWs) bands (ev): -8.0389 -8.0365 -7.9445 -7.9397 0.1519 0.1678 0.1841 0.2080 0.3195 0.4284 0.4690 0.5142 0.6185 0.6642 0.8145 0.8200 1.0515 1.2351 1.2985 1.4100 1.4702 1.4965 1.6045 1.6456 1.8075 1.8283 2.1507 2.1734 2.2731 2.2800 2.5060 2.6140 3.3358 3.3646 3.4858 3.5443 8.3203 8.5022 8.8681 9.0395 9.1614 9.1811 10.1815 10.3079 k = 0.2464 0.4267-0.0000 ( 4905 PWs) bands (ev): -8.0479 -8.0456 -7.9445 -7.9396 0.1432 0.1601 0.1826 0.2074 0.3137 0.4281 0.4587 0.4962 0.6099 0.6484 0.8189 0.8196 1.0462 1.2529 1.2890 1.4096 1.4822 1.4990 1.6039 1.6455 1.8007 1.8377 2.1973 2.2063 2.3136 2.3262 2.4790 2.5975 3.3723 3.3996 3.5304 3.5925 8.2698 8.4385 8.8516 9.0345 9.1884 9.2119 10.0930 10.2148 k = 0.2391 0.4142-0.0000 ( 4889 PWs) bands (ev): -8.0573 -8.0551 -7.9450 -7.9399 0.1344 0.1521 0.1816 0.2077 0.3080 0.4264 0.4482 0.4799 0.6014 0.6330 0.8183 0.8222 1.0419 1.2695 1.2799 1.4086 1.4894 1.5023 1.6025 1.6441 1.7942 1.8508 2.2377 2.2450 2.3450 2.3842 2.4642 2.5872 3.4095 3.4354 3.5758 3.6412 8.2170 8.3730 8.8302 9.0178 9.2270 9.2483 10.0093 10.1262 k = 0.2319 0.4016-0.0000 ( 4889 PWs) bands (ev): -8.0671 -8.0650 -7.9458 -7.9407 0.1259 0.1443 0.1810 0.2085 0.3020 0.4229 0.4374 0.4656 0.5929 0.6181 0.8161 0.8239 1.0388 1.2712 1.2849 1.4071 1.4923 1.5063 1.6000 1.6419 1.7882 1.8668 2.2680 2.2888 2.3681 2.4458 2.4722 2.5839 3.4472 3.4720 3.6218 3.6902 8.1618 8.3055 8.8043 8.9938 9.2729 9.2899 9.9311 10.0426 k = 0.2246 0.3891-0.0000 ( 4879 PWs) bands (ev): -8.0772 -8.0753 -7.9471 -7.9418 0.1180 0.1369 0.1804 0.2096 0.2960 0.4172 0.4266 0.4537 0.5844 0.6038 0.8128 0.8240 1.0369 1.2632 1.2987 1.4050 1.4916 1.5107 1.5965 1.6393 1.7825 1.8845 2.2979 2.3167 2.3916 2.5068 2.5097 2.5885 3.4854 3.5092 3.6682 3.7393 8.1043 8.2360 8.7745 8.9646 9.3237 9.3359 9.8586 9.9643 k = 0.2174 0.3765-0.0000 ( 4879 PWs) bands (ev): -8.0876 -8.0858 -7.9487 -7.9434 0.1108 0.1300 0.1801 0.2110 0.2898 0.4093 0.4159 0.4441 0.5758 0.5899 0.8082 0.8226 1.0363 1.2558 1.3111 1.4024 1.4883 1.5154 1.5918 1.6364 1.7770 1.9021 2.3240 2.3278 2.4307 2.5576 2.5725 2.6039 3.5237 3.5470 3.7150 3.7885 8.0444 8.1644 8.7412 8.9313 9.3783 9.3857 9.7925 9.8917 k = 0.2101 0.3640-0.0000 ( 4865 PWs) bands (ev): -8.0982 -8.0966 -7.9507 -7.9453 0.1045 0.1239 0.1798 0.2125 0.2836 0.3998 0.4053 0.4363 0.5671 0.5764 0.8022 0.8195 1.0373 1.2494 1.3222 1.3994 1.4831 1.5202 1.5861 1.6335 1.7717 1.9179 2.3261 2.3583 2.4782 2.6128 2.6173 2.6511 3.5623 3.5851 3.7619 3.8375 7.9822 8.0908 8.7045 8.8942 9.4357 9.4390 9.7330 9.8253 k = 0.2029 0.3514-0.0000 ( 4865 PWs) bands (ev): -8.1091 -8.1076 -7.9530 -7.9476 0.0992 0.1185 0.1796 0.2138 0.2774 0.3894 0.3950 0.4296 0.5582 0.5633 0.7948 0.8148 1.0396 1.2437 1.3320 1.3959 1.4767 1.5247 1.5798 1.6306 1.7665 1.9302 2.3327 2.3900 2.5288 2.6415 2.6823 2.7179 3.6009 3.6235 3.8089 3.8863 7.9175 8.0152 8.6648 8.8537 9.4948 9.4951 9.6811 9.7653 k = 0.1957 0.3389-0.0000 ( 4869 PWs) bands (ev): -8.1202 -8.1189 -7.9557 -7.9503 0.0948 0.1139 0.1795 0.2148 0.2713 0.3787 0.3850 0.4232 0.5491 0.5504 0.7858 0.8085 1.0433 1.2389 1.3406 1.3922 1.4698 1.5283 1.5734 1.6280 1.7613 1.9377 2.3470 2.4237 2.5811 2.6749 2.7507 2.7872 3.6393 3.6620 3.8557 3.9347 7.8505 7.9376 8.6220 8.8097 9.5520 9.5532 9.6402 9.7124 k = 0.1884 0.3263-0.0000 ( 4881 PWs) bands (ev): -8.1315 -8.1302 -7.9587 -7.9533 0.0915 0.1102 0.1793 0.2152 0.2656 0.3681 0.3753 0.4168 0.5378 0.5398 0.7753 0.8008 1.0484 1.2350 1.3481 1.3882 1.4626 1.5299 1.5681 1.6255 1.7560 1.9402 2.3701 2.4600 2.6348 2.7135 2.8213 2.8571 3.6776 3.7005 3.9024 3.9826 7.7810 7.8580 8.5764 8.7624 9.5745 9.6097 9.6426 9.6701 k = 0.1812 0.3138-0.0000 ( 4869 PWs) bands (ev): -8.1428 -8.1417 -7.9620 -7.9565 0.0893 0.1074 0.1792 0.2147 0.2607 0.3578 0.3661 0.4105 0.5254 0.5302 0.7635 0.7918 1.0546 1.2319 1.3548 1.3843 1.4555 1.5285 1.5655 1.6232 1.7508 1.9382 2.4016 2.4996 2.6901 2.7567 2.8933 2.9272 3.7157 3.7389 3.9487 4.0299 7.7091 7.7766 8.5278 8.7117 9.5510 9.6163 9.6861 9.6992 k = 0.1739 0.3012-0.0000 ( 4869 PWs) bands (ev): -8.1542 -8.1532 -7.9655 -7.9601 0.0880 0.1054 0.1790 0.2130 0.2567 0.3478 0.3572 0.4040 0.5133 0.5204 0.7505 0.7816 1.0619 1.2295 1.3606 1.3805 1.4487 1.5234 1.5660 1.6211 1.7456 1.9328 2.4404 2.5424 2.7468 2.8038 2.9660 2.9971 3.7533 3.7770 3.9946 4.0765 7.6349 7.6934 8.4764 8.6575 9.5271 9.5865 9.7467 9.7641 k = 0.1667 0.2887-0.0000 ( 4875 PWs) bands (ev): -8.1656 -8.1647 -7.9692 -7.9639 0.0876 0.1043 0.1788 0.2098 0.2539 0.3383 0.3487 0.3974 0.5014 0.5105 0.7366 0.7704 1.0699 1.2278 1.3656 1.3770 1.4423 1.5159 1.5687 1.6193 1.7407 1.9248 2.4855 2.5887 2.8049 2.8543 3.0388 3.0664 3.7905 3.8147 4.0400 4.1222 7.5584 7.6087 8.4221 8.6000 9.5087 9.5611 9.8107 9.8305 k = 0.1594 0.2761-0.0000 ( 4877 PWs) bands (ev): -8.1770 -8.1762 -7.9731 -7.9679 0.0882 0.1039 0.1784 0.2053 0.2524 0.3292 0.3406 0.3907 0.4898 0.5003 0.7220 0.7584 1.0786 1.2265 1.3700 1.3738 1.4363 1.5073 1.5724 1.6177 1.7360 1.9153 2.5356 2.6384 2.8643 2.9076 3.1114 3.1350 3.8273 3.8520 4.0847 4.1669 7.4799 7.5224 8.3649 8.5389 9.4967 9.5421 9.8752 9.8970 k = 0.1522 0.2636-0.0000 ( 4873 PWs) bands (ev): -8.1883 -8.1876 -7.9772 -7.9720 0.0895 0.1042 0.1779 0.1997 0.2517 0.3205 0.3329 0.3839 0.4786 0.4900 0.7070 0.7458 1.0877 1.2257 1.3710 1.3738 1.4307 1.4983 1.5765 1.6162 1.7316 1.9049 2.5900 2.6912 2.9250 2.9633 3.1834 3.2027 3.8635 3.8888 4.1287 4.2105 7.3994 7.4349 8.3048 8.4744 9.4913 9.5300 9.9393 9.9626 k = 0.1449 0.2510-0.0000 ( 4879 PWs) bands (ev): -8.1994 -8.1988 -7.9814 -7.9763 0.0915 0.1051 0.1771 0.1932 0.2516 0.3122 0.3255 0.3771 0.4676 0.4796 0.6918 0.7328 1.0970 1.2251 1.3687 1.3770 1.4255 1.4894 1.5807 1.6149 1.7278 1.8942 2.6477 2.7469 2.9866 3.0208 3.2546 3.2693 3.8994 3.9251 4.1717 4.2528 7.3171 7.3463 8.2417 8.4066 9.4923 9.5247 10.0021 10.0263 k = 0.1377 0.2385-0.0000 ( 4879 PWs) bands (ev): -8.2104 -8.2099 -7.9857 -7.9807 0.0941 0.1066 0.1760 0.1864 0.2519 0.3044 0.3184 0.3703 0.4571 0.4691 0.6767 0.7196 1.1065 1.2247 1.3670 1.3798 1.4208 1.4809 1.5847 1.6138 1.7245 1.8834 2.7083 2.8052 3.0490 3.0799 3.3247 3.3347 3.9348 3.9609 4.2137 4.2937 7.2332 7.2566 8.1760 8.3356 9.4998 9.5262 10.0628 10.0871 k = 0.1304 0.2259-0.0000 ( 4883 PWs) bands (ev): -8.2211 -8.2207 -7.9900 -7.9852 0.0972 0.1085 0.1747 0.1793 0.2522 0.2970 0.3116 0.3635 0.4470 0.4587 0.6621 0.7064 1.1159 1.2245 1.3659 1.3821 1.4165 1.4729 1.5885 1.6128 1.7218 1.8729 2.7711 2.8657 3.1119 3.1398 3.3934 3.3988 3.9699 3.9961 4.2546 4.3330 7.1479 7.1662 8.1075 8.2615 9.5135 9.5343 10.1202 10.1441 k = 0.1232 0.2134-0.0000 ( 4887 PWs) bands (ev): -8.2316 -8.2312 -7.9943 -7.9897 0.1006 0.1108 0.1722 0.1730 0.2526 0.2901 0.3051 0.3566 0.4374 0.4484 0.6480 0.6933 1.1251 1.2243 1.3653 1.3840 1.4126 1.4656 1.5919 1.6119 1.7198 1.8628 2.8357 2.9280 3.1750 3.2003 3.4606 3.4616 4.0050 4.0310 4.2941 4.3707 7.0613 7.0750 8.0368 8.1846 9.5332 9.5488 10.1733 10.1961 k = 0.1159 0.2008-0.0000 ( 4887 PWs) bands (ev): -8.2417 -8.2414 -7.9986 -7.9941 0.1043 0.1133 0.1651 0.1709 0.2529 0.2838 0.2989 0.3499 0.4284 0.4384 0.6347 0.6804 1.1340 1.2240 1.3652 1.3856 1.4092 1.4590 1.5949 1.6111 1.7184 1.8531 2.9015 2.9916 3.2379 3.2608 3.5230 3.5259 4.0402 4.0657 4.3322 4.4066 6.9737 6.9834 7.9639 8.1053 9.5589 9.5693 10.2210 10.2421 k = 0.1087 0.1883-0.0000 ( 4879 PWs) bands (ev): -8.2515 -8.2512 -8.0028 -7.9986 0.1081 0.1159 0.1583 0.1685 0.2531 0.2779 0.2930 0.3431 0.4199 0.4287 0.6224 0.6680 1.1426 1.2237 1.3657 1.3869 1.4061 1.4531 1.5975 1.6104 1.7178 1.8440 2.9681 3.0561 3.3003 3.3207 3.5829 3.5891 4.0758 4.1003 4.3688 4.4407 6.8852 6.8915 7.8894 8.0240 9.5900 9.5955 10.2620 10.2809 k = 0.1014 0.1757-0.0000 ( 4877 PWs) bands (ev): -8.2609 -8.2607 -8.0070 -8.0029 0.1117 0.1185 0.1518 0.1655 0.2531 0.2726 0.2875 0.3364 0.4121 0.4195 0.6111 0.6562 1.1507 1.2233 1.3666 1.3880 1.4034 1.4478 1.5997 1.6098 1.7177 1.8353 3.0348 3.1207 3.3618 3.3796 3.6413 3.6498 4.1124 4.1353 4.4038 4.4726 6.7962 6.7994 7.8136 7.9412 9.6263 9.6270 10.2951 10.3113 k = 0.0942 0.1632-0.0000 ( 4871 PWs) bands (ev): -8.2698 -8.2696 -8.0110 -8.0071 0.1150 0.1210 0.1459 0.1622 0.2530 0.2678 0.2824 0.3298 0.4048 0.4109 0.6009 0.6449 1.1583 1.2228 1.3679 1.3888 1.4010 1.4430 1.6014 1.6092 1.7184 1.8273 3.1011 3.1847 3.4220 3.4370 3.6979 3.7076 4.1505 4.1710 4.4370 4.5025 6.7069 6.7074 7.7373 7.8575 9.6631 9.6673 10.3195 10.3322 k = 0.0870 0.1506-0.0000 ( 4873 PWs) bands (ev): -8.2782 -8.2781 -8.0148 -8.0112 0.1175 0.1234 0.1409 0.1583 0.2527 0.2636 0.2778 0.3233 0.3981 0.4030 0.5919 0.6342 1.1653 1.2222 1.3695 1.3896 1.3991 1.4388 1.6028 1.6087 1.7195 1.8197 3.1663 3.2474 3.4806 3.4926 3.7523 3.7619 4.1906 4.2079 4.4683 4.5302 6.6159 6.6175 7.6610 7.7735 9.7032 9.7124 10.3346 10.3429 k = 0.0797 0.1381-0.0000 ( 4877 PWs) bands (ev): -8.2861 -8.2860 -8.0185 -8.0151 0.1187 0.1256 0.1373 0.1541 0.2524 0.2601 0.2737 0.3170 0.3921 0.3958 0.5840 0.6243 1.1717 1.2214 1.3715 1.3901 1.3974 1.4350 1.6039 1.6081 1.7212 1.8126 3.2296 3.3077 3.5372 3.5462 3.8037 3.8121 4.2333 4.2467 4.4977 4.5555 6.5250 6.5285 7.5856 7.6902 9.7464 9.7609 10.3408 10.3436 k = 0.0725 0.1255-0.0000 ( 4879 PWs) bands (ev): -8.2934 -8.2933 -8.0219 -8.0188 0.1180 0.1274 0.1357 0.1495 0.2520 0.2571 0.2701 0.3108 0.3867 0.3893 0.5772 0.6151 1.1776 1.2206 1.3737 1.3906 1.3961 1.4315 1.6046 1.6077 1.7232 1.8059 3.2902 3.3647 3.5917 3.5979 3.8515 3.8575 4.2790 4.2880 4.5252 4.5785 6.4352 6.4403 7.5118 7.6082 9.7918 9.8119 10.3359 10.3395 k = 0.0652 0.1130-0.0000 ( 4871 PWs) bands (ev): -8.3001 -8.3001 -8.0250 -8.0222 0.1156 0.1290 0.1359 0.1446 0.2516 0.2547 0.2672 0.3050 0.3819 0.3837 0.5715 0.6067 1.1829 1.2197 1.3762 1.3911 1.3951 1.4283 1.6052 1.6073 1.7257 1.7997 3.3474 3.4173 3.6439 3.6477 3.8946 3.8977 4.3278 4.3321 4.5506 4.5991 6.3471 6.3534 7.4406 7.5286 9.8381 9.8642 10.3223 10.3328 k = 0.0580 0.1004-0.0000 ( 4869 PWs) bands (ev): -8.3062 -8.3062 -8.0279 -8.0254 0.1126 0.1303 0.1367 0.1397 0.2511 0.2529 0.2650 0.2993 0.3776 0.3788 0.5669 0.5989 1.1876 1.2187 1.3788 1.3915 1.3943 1.4252 1.6055 1.6070 1.7284 1.7938 3.4002 3.4646 3.6937 3.6956 3.9324 3.9324 4.3791 4.3794 4.5739 4.6173 6.2613 6.2685 7.3732 7.4524 9.8839 9.9163 10.3058 10.3229 k = 0.0507 0.0879-0.0000 ( 4861 PWs) bands (ev): -8.3117 -8.3117 -8.0305 -8.0283 0.1097 0.1309 0.1351 0.1376 0.2506 0.2515 0.2635 0.2941 0.3739 0.3747 0.5633 0.5919 1.1917 1.2178 1.3816 1.3919 1.3938 1.4223 1.6057 1.6067 1.7314 1.7883 3.4481 3.5059 3.7408 3.7416 3.9615 3.9643 4.4283 4.4329 4.5952 4.6329 6.1788 6.1865 7.3104 7.3807 9.9275 9.9661 10.2894 10.3123 k = 0.0435 0.0753-0.0000 ( 4857 PWs) bands (ev): -8.3165 -8.3165 -8.0327 -8.0308 0.1071 0.1283 0.1335 0.1383 0.2502 0.2505 0.2625 0.2891 0.3708 0.3712 0.5606 0.5856 1.1954 1.2167 1.3844 1.3922 1.3934 1.4195 1.6059 1.6064 1.7346 1.7831 3.4905 3.5407 3.7848 3.7851 3.9854 3.9901 4.4787 4.4868 4.6146 4.6462 6.1006 6.1086 7.2536 7.3146 9.9671 10.0109 10.2765 10.3034 k = 0.0362 0.0628-0.0000 ( 4853 PWs) bands (ev): -8.3205 -8.3205 -8.0346 -8.0330 0.1051 0.1237 0.1340 0.1387 0.2498 0.2499 0.2622 0.2846 0.3682 0.3684 0.5587 0.5799 1.1986 1.2157 1.3873 1.3924 1.3932 1.4166 1.6059 1.6062 1.7380 1.7782 3.5270 3.5690 3.8251 3.8253 4.0041 4.0100 4.5280 4.5392 4.6325 4.6571 6.0283 6.0361 7.2038 7.2552 10.0009 10.0469 10.2705 10.2978 k = 0.0290 0.0502-0.0000 ( 4853 PWs) bands (ev): -8.3239 -8.3239 -8.0362 -8.0349 0.1038 0.1191 0.1346 0.1388 0.2495 0.2495 0.2625 0.2805 0.3660 0.3662 0.5577 0.5749 1.2014 1.2146 1.3903 1.3927 1.3931 1.4138 1.6059 1.6061 1.7415 1.7735 3.5574 3.5910 3.8609 3.8611 4.0182 4.0244 4.5733 4.5872 4.6493 4.6661 5.9639 5.9710 7.1622 7.2037 10.0278 10.0710 10.2738 10.2966 k = 0.0217 0.0377-0.0000 ( 4873 PWs) bands (ev): -8.3265 -8.3265 -8.0374 -8.0364 0.1031 0.1150 0.1352 0.1386 0.2492 0.2492 0.2632 0.2768 0.3644 0.3644 0.5575 0.5705 1.2038 1.2134 1.3927 1.3928 1.3936 1.4109 1.6058 1.6059 1.7450 1.7690 3.5818 3.6068 3.8912 3.8914 4.0281 4.0337 4.6106 4.6270 4.6664 4.6743 5.9097 5.9157 7.1298 7.1612 10.0476 10.0827 10.2852 10.2995 k = 0.0145 0.0251-0.0000 ( 4877 PWs) bands (ev): -8.3284 -8.3284 -8.0382 -8.0376 0.1033 0.1113 0.1358 0.1382 0.2490 0.2490 0.2644 0.2735 0.3632 0.3632 0.5580 0.5667 1.2059 1.2121 1.3929 1.3929 1.3963 1.4081 1.6058 1.6058 1.7487 1.7646 3.6002 3.6168 3.9145 3.9146 4.0344 4.0387 4.6362 4.6517 4.6843 4.6856 5.8684 5.8728 7.1075 7.1285 10.0614 10.0853 10.2991 10.3047 k = 0.0072 0.0126-0.0000 ( 4889 PWs) bands (ev): -8.3296 -8.3296 -8.0386 -8.0383 0.1042 0.1082 0.1364 0.1376 0.2489 0.2489 0.2661 0.2706 0.3625 0.3625 0.5592 0.5636 1.2077 1.2108 1.3929 1.3929 1.3993 1.4051 1.6057 1.6057 1.7525 1.7604 3.6128 3.6211 3.9295 3.9295 4.0381 4.0404 4.6508 4.6595 4.6991 4.6991 5.8428 5.8451 7.0959 7.1065 10.0710 10.0830 10.3092 10.3100 k = 0.0000 0.0000 0.0000 ( 4903 PWs) bands (ev): -8.3299 -8.3299 -8.0387 -8.0387 0.1058 0.1058 0.1370 0.1370 0.2489 0.2489 0.2681 0.2681 0.3623 0.3623 0.5610 0.5610 1.2093 1.2093 1.3929 1.3929 1.4022 1.4022 1.6057 1.6057 1.7564 1.7564 3.6197 3.6197 3.9347 3.9347 4.0400 4.0400 4.6581 4.6581 4.7049 4.7049 5.8348 5.8348 7.0956 7.0956 10.0780 10.0780 10.3125 10.3125 k = 0.0000 0.0000 0.0000 ( 4903 PWs) bands (ev): -8.3299 -8.3299 -8.0387 -8.0387 0.1058 0.1058 0.1370 0.1370 0.2489 0.2489 0.2681 0.2681 0.3623 0.3623 0.5610 0.5610 1.2093 1.2093 1.3929 1.3929 1.4022 1.4022 1.6057 1.6057 1.7564 1.7564 3.6197 3.6197 3.9347 3.9347 4.0400 4.0400 4.6581 4.6581 4.7049 4.7049 5.8348 5.8348 7.0956 7.0956 10.0780 10.0780 10.3125 10.3125 k = 0.0000 0.0000 0.0146 ( 4879 PWs) bands (ev): -8.3295 -8.3295 -8.0391 -8.0391 0.1055 0.1055 0.1369 0.1369 0.2490 0.2490 0.2681 0.2681 0.3621 0.3621 0.5595 0.5595 1.2114 1.2114 1.3933 1.3933 1.4023 1.4023 1.6055 1.6055 1.7587 1.7587 3.6206 3.6206 3.9358 3.9358 4.0371 4.0371 4.6506 4.6506 4.7038 4.7038 5.8446 5.8446 7.0961 7.0961 10.0780 10.0780 10.3129 10.3129 k = 0.0000 0.0000 0.0291 ( 4891 PWs) bands (ev): -8.3284 -8.3284 -8.0404 -8.0404 0.1043 0.1043 0.1365 0.1365 0.2494 0.2494 0.2679 0.2679 0.3615 0.3615 0.5550 0.5550 1.2175 1.2175 1.3942 1.3942 1.4024 1.4024 1.6046 1.6046 1.7656 1.7656 3.6231 3.6231 3.9389 3.9389 4.0284 4.0284 4.6289 4.6289 4.7004 4.7004 5.8733 5.8733 7.0978 7.0978 10.0778 10.0778 10.3143 10.3143 k = 0.0000 0.0000 0.0437 ( 4885 PWs) bands (ev): -8.3264 -8.3264 -8.0425 -8.0425 0.1025 0.1025 0.1358 0.1358 0.2500 0.2500 0.2676 0.2676 0.3604 0.3604 0.5478 0.5478 1.2272 1.2272 1.3958 1.3958 1.4027 1.4027 1.6031 1.6031 1.7775 1.7775 3.6273 3.6273 3.9441 3.9441 4.0136 4.0136 4.5956 4.5956 4.6948 4.6948 5.9184 5.9184 7.1005 7.1005 10.0773 10.0773 10.3168 10.3168 k = 0.0000 0.0000 0.0582 ( 4897 PWs) bands (ev): -8.3238 -8.3238 -8.0455 -8.0455 0.0999 0.0999 0.1347 0.1347 0.2508 0.2508 0.2673 0.2673 0.3590 0.3590 0.5383 0.5383 1.2398 1.2398 1.3979 1.3979 1.4030 1.4030 1.6011 1.6011 1.7943 1.7943 3.6331 3.6331 3.9513 3.9513 3.9922 3.9922 4.5539 4.5539 4.6870 4.6870 5.9768 5.9768 7.1043 7.1043 10.0759 10.0759 10.3202 10.3202 k = 0.0000 0.0000 0.0728 ( 4897 PWs) bands (ev): -8.3203 -8.3203 -8.0492 -8.0492 0.0969 0.0969 0.1332 0.1332 0.2518 0.2518 0.2671 0.2671 0.3572 0.3572 0.5270 0.5270 1.2542 1.2542 1.4006 1.4006 1.4035 1.4035 1.5985 1.5985 1.8163 1.8163 3.6405 3.6405 3.9605 3.9605 3.9638 3.9638 4.5074 4.5074 4.6770 4.6770 6.0456 6.0456 7.1091 7.1091 10.0729 10.0729 10.3247 10.3247 k = 0.0000 0.0000 0.0873 ( 4861 PWs) bands (ev): -8.3161 -8.3161 -8.0538 -8.0538 0.0934 0.0934 0.1314 0.1314 0.2532 0.2532 0.2671 0.2671 0.3551 0.3551 0.5144 0.5144 1.2699 1.2699 1.4041 1.4041 1.4041 1.4041 1.5955 1.5955 1.8439 1.8439 3.6496 3.6496 3.9279 3.9279 3.9717 3.9717 4.4591 4.4591 4.6650 4.6650 6.1220 6.1220 7.1148 7.1148 10.0670 10.0670 10.3110 10.3110 k = 0.0000 0.0000 0.1019 ( 4861 PWs) bands (ev): -8.3113 -8.3113 -8.0591 -8.0591 0.0896 0.0896 0.1292 0.1292 0.2547 0.2547 0.2672 0.2672 0.3526 0.3526 0.5009 0.5009 1.2858 1.2858 1.4047 1.4047 1.4079 1.4079 1.5918 1.5918 1.8770 1.8770 3.6602 3.6602 3.8841 3.8841 3.9848 3.9848 4.4112 4.4112 4.6510 4.6510 6.2035 6.2035 7.1212 7.1212 10.0568 10.0568 10.2849 10.2849 k = 0.0000 0.0000 0.1164 ( 4861 PWs) bands (ev): -8.3057 -8.3057 -8.0651 -8.0651 0.0857 0.0857 0.1264 0.1264 0.2565 0.2565 0.2678 0.2678 0.3498 0.3498 0.4869 0.4869 1.3013 1.3013 1.4053 1.4053 1.4123 1.4123 1.5877 1.5877 1.9156 1.9156 3.6724 3.6724 3.8325 3.8325 3.9996 3.9996 4.3653 4.3653 4.6351 4.6351 6.2884 6.2884 7.1283 7.1283 10.0409 10.0409 10.2649 10.2649 k = 0.0000 0.0000 0.1310 ( 4855 PWs) bands (ev): -8.2995 -8.2995 -8.0718 -8.0718 0.0817 0.0817 0.1233 0.1233 0.2585 0.2585 0.2688 0.2688 0.3467 0.3467 0.4727 0.4727 1.3160 1.3160 1.4059 1.4059 1.4172 1.4172 1.5830 1.5830 1.9599 1.9599 3.6861 3.6861 3.7735 3.7735 4.0163 4.0163 4.3222 4.3222 4.6174 4.6174 6.3748 6.3748 7.1358 7.1358 10.0193 10.0193 10.2530 10.2530 k = 0.0000 0.0000 0.1455 ( 4867 PWs) bands (ev): -8.2926 -8.2926 -8.0792 -8.0792 0.0778 0.0778 0.1196 0.1196 0.2607 0.2607 0.2702 0.2702 0.3433 0.3433 0.4585 0.4585 1.3295 1.3295 1.4065 1.4065 1.4225 1.4225 1.5779 1.5779 2.0094 2.0094 3.7011 3.7011 3.7079 3.7079 4.0345 4.0345 4.2822 4.2822 4.5979 4.5979 6.4614 6.4614 7.1436 7.1436 9.9939 9.9939 10.2489 10.2489 k = 0.0000 0.0000 0.1601 ( 4867 PWs) bands (ev): -8.2852 -8.2852 -8.0872 -8.0872 0.0742 0.0742 0.1156 0.1156 0.2631 0.2631 0.2723 0.2723 0.3397 0.3397 0.4444 0.4444 1.3418 1.3418 1.4070 1.4070 1.4283 1.4283 1.5724 1.5724 2.0640 2.0640 3.6366 3.6366 3.7176 3.7176 4.0544 4.0544 4.2448 4.2448 4.5769 4.5769 6.5469 6.5469 7.1513 7.1513 9.9677 9.9677 10.2515 10.2515 k = 0.0000 0.0000 0.1746 ( 4897 PWs) bands (ev): -8.2772 -8.2772 -8.0957 -8.0957 0.0710 0.0710 0.1111 0.1111 0.2657 0.2657 0.2749 0.2749 0.3358 0.3358 0.4306 0.4306 1.3525 1.3525 1.4075 1.4075 1.4344 1.4344 1.5664 1.5664 2.1232 2.1232 3.5609 3.5609 3.7354 3.7354 4.0756 4.0756 4.2098 4.2098 4.5545 4.5545 6.6299 6.6299 7.1587 7.1587 9.9438 9.9438 10.2593 10.2593 k = 0.0000 0.0000 0.1892 ( 4891 PWs) bands (ev): -8.2687 -8.2687 -8.1047 -8.1047 0.0682 0.0682 0.1064 0.1064 0.2685 0.2685 0.2783 0.2783 0.3319 0.3319 0.4173 0.4173 1.3621 1.3621 1.4079 1.4079 1.4409 1.4409 1.5601 1.5601 2.1868 2.1868 3.4816 3.4816 3.7545 3.7545 4.0982 4.0982 4.1766 4.1766 4.5307 4.5307 6.7095 6.7095 7.1654 7.1654 9.9246 9.9246 10.2712 10.2712 k = 0.0000 0.0000 0.2037 ( 4884 PWs) bands (ev): -8.2597 -8.2597 -8.1142 -8.1142 0.0660 0.0660 0.1015 0.1015 0.2716 0.2716 0.2823 0.2823 0.3278 0.3278 0.4043 0.4043 1.3705 1.3705 1.4082 1.4082 1.4478 1.4478 1.5535 1.5535 2.2542 2.2542 3.3996 3.3996 3.7748 3.7748 4.1221 4.1221 4.1448 4.1448 4.5058 4.5058 6.7845 6.7845 7.1709 7.1709 9.9124 9.9124 10.2864 10.2864 k = 0.0000 0.0000 0.2183 ( 4884 PWs) bands (ev): -8.2503 -8.2503 -8.1240 -8.1240 0.0645 0.0645 0.0965 0.0965 0.2748 0.2748 0.2870 0.2870 0.3236 0.3236 0.3919 0.3919 1.3777 1.3777 1.4083 1.4083 1.4549 1.4549 1.5466 1.5466 2.3251 2.3251 3.3158 3.3158 3.7962 3.7962 4.1141 4.1141 4.1470 4.1470 4.4799 4.4799 6.8541 6.8541 7.1747 7.1747 9.9087 9.9087 10.3044 10.3044 k = 0.0000 0.0000 0.2329 ( 4896 PWs) bands (ev): -8.2405 -8.2405 -8.1342 -8.1342 0.0637 0.0637 0.0915 0.0915 0.2782 0.2782 0.2923 0.2923 0.3193 0.3193 0.3800 0.3800 1.3838 1.3838 1.4081 1.4081 1.4623 1.4623 1.5394 1.5394 2.3989 2.3989 3.2307 3.2307 3.8186 3.8186 4.0842 4.0842 4.1729 4.1729 4.4532 4.4532 6.9173 6.9173 7.1763 7.1763 9.9148 9.9148 10.3250 10.3250 k = 0.0000 0.0000 0.2474 ( 4920 PWs) bands (ev): -8.2304 -8.2304 -8.1446 -8.1446 0.0636 0.0636 0.0866 0.0866 0.2818 0.2818 0.2983 0.2983 0.3149 0.3149 0.3685 0.3685 1.3890 1.3890 1.4077 1.4077 1.4697 1.4697 1.5319 1.5319 2.4755 2.4755 3.1448 3.1448 3.8419 3.8419 4.0550 4.0550 4.1996 4.1996 4.4257 4.4257 6.9736 6.9736 7.1749 7.1749 9.9315 9.9315 10.3479 10.3479 k = 0.0000 0.0000 0.2620 ( 4920 PWs) bands (ev): -8.2200 -8.2200 -8.1553 -8.1553 0.0642 0.0642 0.0820 0.0820 0.2856 0.2856 0.3050 0.3050 0.3105 0.3105 0.3577 0.3577 1.3934 1.3934 1.4070 1.4070 1.4774 1.4774 1.5243 1.5243 2.5544 2.5544 3.0586 3.0586 3.8662 3.8662 4.0263 4.0263 4.2271 4.2271 4.3977 4.3977 7.0227 7.0227 7.1699 7.1699 9.9594 9.9594 10.3499 10.3499 k = 0.0000 0.0000 0.2765 ( 4920 PWs) bands (ev): -8.2094 -8.2094 -8.1661 -8.1661 0.0656 0.0656 0.0777 0.0777 0.2895 0.2895 0.3062 0.3062 0.3122 0.3122 0.3475 0.3475 1.3971 1.3971 1.4059 1.4059 1.4852 1.4852 1.5166 1.5166 2.6353 2.6353 2.9725 2.9725 3.8913 3.8913 3.9982 3.9982 4.2550 4.2550 4.3693 4.3693 7.0642 7.0642 7.1605 7.1605 9.9988 9.9988 10.2619 10.2619 k = 0.0000 0.0000 0.2911 ( 4920 PWs) bands (ev): -8.1987 -8.1987 -8.1769 -8.1769 0.0677 0.0677 0.0738 0.0738 0.2935 0.2935 0.3019 0.3019 0.3202 0.3202 0.3378 0.3378 1.4001 1.4001 1.4045 1.4045 1.4931 1.4931 1.5088 1.5088 2.7178 2.7178 2.8868 2.8868 3.9171 3.9171 3.9706 3.9706 4.2834 4.2834 4.3407 4.3407 7.0984 7.0984 7.1459 7.1459 10.0493 10.0493 10.1818 10.1818 k = 0.0000 0.0000 0.3056 ( 4914 PWs) bands (ev): -8.1878 -8.1878 -8.1878 -8.1878 0.0705 0.0705 0.0705 0.0705 0.2977 0.2977 0.2977 0.2977 0.3287 0.3287 0.3287 0.3287 1.4026 1.4026 1.4026 1.4026 1.5010 1.5010 1.5010 1.5010 2.8018 2.8018 2.8018 2.8018 3.9436 3.9436 3.9436 3.9436 4.3120 4.3120 4.3120 4.3120 7.1254 7.1254 7.1254 7.1254 10.1105 10.1105 10.1105 10.1105 k = 0.0000 0.0000 0.3056 ( 4914 PWs) bands (ev): -8.1878 -8.1878 -8.1878 -8.1878 0.0705 0.0705 0.0705 0.0705 0.2977 0.2977 0.2977 0.2977 0.3287 0.3287 0.3287 0.3287 1.4026 1.4026 1.4026 1.4026 1.5010 1.5010 1.5010 1.5010 2.8018 2.8018 2.8018 2.8018 3.9436 3.9436 3.9436 3.9436 4.3120 4.3120 4.3120 4.3120 7.1254 7.1254 7.1254 7.1254 10.1105 10.1105 10.1105 10.1105 k = 0.0125 0.0072 0.3056 ( 4908 PWs) bands (ev): -8.1876 -8.1876 -8.1874 -8.1874 0.0679 0.0679 0.0729 0.0729 0.2977 0.2977 0.2977 0.2977 0.3248 0.3248 0.3334 0.3334 1.3995 1.3995 1.4055 1.4055 1.5010 1.5010 1.5010 1.5010 2.7994 2.7994 2.8039 2.8039 3.9356 3.9356 3.9464 3.9464 4.3087 4.3087 4.3087 4.3087 7.1266 7.1266 7.1349 7.1349 10.0986 10.0986 10.1046 10.1046 k = 0.0250 0.0144 0.3056 ( 4904 PWs) bands (ev): -8.1868 -8.1868 -8.1865 -8.1865 0.0653 0.0653 0.0751 0.0751 0.2976 0.2976 0.2980 0.2980 0.3220 0.3220 0.3388 0.3388 1.3963 1.3963 1.4083 1.4083 1.5011 1.5011 1.5012 1.5012 2.7967 2.7967 2.8057 2.8057 3.9224 3.9224 3.9442 3.9442 4.2988 4.2988 4.2990 4.2990 7.1385 7.1385 7.1549 7.1549 10.0710 10.0710 10.0819 10.0819 k = 0.0375 0.0217 0.3056 ( 4908 PWs) bands (ev): -8.1854 -8.1854 -8.1850 -8.1850 0.0626 0.0626 0.0771 0.0771 0.2974 0.2974 0.2984 0.2984 0.3203 0.3203 0.3448 0.3448 1.3930 1.3930 1.4107 1.4107 1.5011 1.5011 1.5014 1.5014 2.7935 2.7935 2.8070 2.8070 3.9040 3.9040 3.9368 3.9368 4.2828 4.2828 4.2834 4.2834 7.1604 7.1604 7.1850 7.1850 10.0316 10.0316 10.0461 10.0461 k = 0.0500 0.0289 0.3056 ( 4908 PWs) bands (ev): -8.1835 -8.1835 -8.1829 -8.1829 0.0599 0.0599 0.0788 0.0788 0.2969 0.2969 0.2991 0.2991 0.3201 0.3201 0.3513 0.3513 1.3897 1.3897 1.4129 1.4129 1.5011 1.5011 1.5018 1.5018 2.7898 2.7898 2.8081 2.8081 3.8804 3.8804 3.9243 3.9243 4.2614 4.2614 4.2627 4.2627 7.1919 7.1919 7.2242 7.2242 9.9841 9.9841 10.0010 10.0010 k = 0.0625 0.0361 0.3056 ( 4912 PWs) bands (ev): -8.1810 -8.1810 -8.1802 -8.1802 0.0572 0.0572 0.0801 0.0801 0.2962 0.2962 0.3001 0.3001 0.3212 0.3212 0.3582 0.3582 1.3864 1.3864 1.4146 1.4146 1.5011 1.5011 1.5025 1.5025 2.7855 2.7855 2.8087 2.8087 3.8516 3.8516 3.9065 3.9065 4.2355 4.2355 4.2377 4.2377 7.2318 7.2318 7.2716 7.2716 9.9312 9.9312 9.9499 9.9499 k = 0.0750 0.0433 0.3056 ( 4908 PWs) bands (ev): -8.1779 -8.1779 -8.1770 -8.1770 0.0544 0.0544 0.0809 0.0809 0.2956 0.2956 0.3013 0.3013 0.3235 0.3235 0.3657 0.3657 1.3831 1.3831 1.4159 1.4159 1.5011 1.5011 1.5035 1.5035 2.7805 2.7805 2.8088 2.8088 3.8177 3.8177 3.8836 3.8836 4.2062 4.2062 4.2094 4.2094 7.2791 7.2791 7.3261 7.3261 9.8752 9.8752 9.8951 9.8951 k = 0.0875 0.0505 0.3056 ( 4904 PWs) bands (ev): -8.1743 -8.1743 -8.1733 -8.1733 0.0516 0.0516 0.0813 0.0813 0.2954 0.2954 0.3029 0.3029 0.3268 0.3268 0.3735 0.3735 1.3800 1.3800 1.4167 1.4167 1.5010 1.5010 1.5049 1.5049 2.7746 2.7746 2.8082 2.8082 3.7791 3.7791 3.8556 3.8556 4.1744 4.1744 4.1785 4.1785 7.3324 7.3324 7.3864 7.3864 9.8178 9.8178 9.8385 9.8385 k = 0.1000 0.0577 0.3056 ( 4894 PWs) bands (ev): -8.1702 -8.1702 -8.1691 -8.1691 0.0487 0.0487 0.0810 0.0810 0.2957 0.2957 0.3048 0.3048 0.3311 0.3311 0.3818 0.3818 1.3769 1.3769 1.4169 1.4169 1.5010 1.5010 1.5066 1.5066 2.7675 2.7675 2.8067 2.8067 3.7362 3.7362 3.8228 3.8228 4.1411 4.1411 4.1458 4.1458 7.3904 7.3904 7.4510 7.4510 9.7602 9.7602 9.7816 9.7816 k = 0.1125 0.0650 0.3056 ( 4886 PWs) bands (ev): -8.1656 -8.1656 -8.1643 -8.1643 0.0458 0.0458 0.0800 0.0800 0.2966 0.2966 0.3071 0.3071 0.3363 0.3363 0.3905 0.3905 1.3740 1.3740 1.4166 1.4166 1.5009 1.5009 1.5087 1.5087 2.7591 2.7591 2.8041 2.8041 3.6897 3.6897 3.7857 3.7857 4.1071 4.1071 4.1119 4.1119 7.4516 7.4516 7.5185 7.5185 9.7038 9.7038 9.7256 9.7256 k = 0.1250 0.0722 0.3056 ( 4890 PWs) bands (ev): -8.1606 -8.1606 -8.1592 -8.1592 0.0428 0.0428 0.0784 0.0784 0.2982 0.2982 0.3096 0.3096 0.3422 0.3422 0.3995 0.3995 1.3712 1.3712 1.4156 1.4156 1.5009 1.5009 1.5113 1.5113 2.7491 2.7491 2.8001 2.8001 3.6405 3.6405 3.7449 3.7449 4.0727 4.0727 4.0770 4.0770 7.5145 7.5145 7.5874 7.5874 9.6496 9.6496 9.6717 9.6717 k = 0.1375 0.0794 0.3056 ( 4886 PWs) bands (ev): -8.1551 -8.1551 -8.1536 -8.1536 0.0397 0.0397 0.0761 0.0761 0.3006 0.3006 0.3125 0.3125 0.3490 0.3490 0.4090 0.4090 1.3686 1.3686 1.4142 1.4142 1.5009 1.5009 1.5142 1.5142 2.7372 2.7372 2.7943 2.7943 3.5894 3.5894 3.7015 3.7015 4.0384 4.0384 4.0416 4.0416 7.5775 7.5775 7.6559 7.6559 9.5989 9.5989 9.6209 9.6209 k = 0.1500 0.0866 0.3056 ( 4878 PWs) bands (ev): -8.1492 -8.1492 -8.1476 -8.1476 0.0366 0.0366 0.0732 0.0732 0.3036 0.3036 0.3157 0.3157 0.3566 0.3566 0.4188 0.4188 1.3661 1.3661 1.4122 1.4122 1.5009 1.5009 1.5176 1.5176 2.7230 2.7230 2.7863 2.7863 3.5376 3.5376 3.6565 3.6565 4.0042 4.0042 4.0058 4.0058 7.6391 7.6391 7.7225 7.7225 9.5525 9.5525 9.5741 9.5741 k = 0.1625 0.0938 0.3056 ( 4870 PWs) bands (ev): -8.1429 -8.1429 -8.1412 -8.1412 0.0333 0.0333 0.0696 0.0696 0.3072 0.3072 0.3192 0.3192 0.3651 0.3651 0.4289 0.4289 1.3639 1.3639 1.4097 1.4097 1.5011 1.5011 1.5213 1.5213 2.7062 2.7062 2.7755 2.7756 3.4861 3.4861 3.6109 3.6109 3.9697 3.9697 3.9701 3.9701 7.6978 7.6978 7.7854 7.7854 9.5115 9.5115 9.5321 9.5321 k = 0.1750 0.1010 0.3056 ( 4876 PWs) bands (ev): -8.1363 -8.1363 -8.1345 -8.1345 0.0299 0.0299 0.0655 0.0655 0.3114 0.3114 0.3231 0.3231 0.3743 0.3743 0.4393 0.4393 1.3619 1.3619 1.4067 1.4067 1.5014 1.5014 1.5254 1.5254 2.6864 2.6864 2.7614 2.7614 3.4363 3.4363 3.5657 3.5657 3.9334 3.9334 3.9362 3.9362 7.7520 7.7520 7.8430 7.8430 9.4768 9.4768 9.4957 9.4957 k = 0.1875 0.1083 0.3056 ( 4864 PWs) bands (ev): -8.1294 -8.1294 -8.1276 -8.1276 0.0265 0.0265 0.0609 0.0609 0.3161 0.3161 0.3273 0.3273 0.3844 0.3844 0.4500 0.4500 1.3601 1.3601 1.4033 1.4033 1.5018 1.5018 1.5298 1.5298 2.6635 2.6635 2.7432 2.7432 3.3892 3.3892 3.5220 3.5220 3.8972 3.8972 3.9024 3.9024 7.8004 7.8004 7.8938 7.8938 9.4489 9.4489 9.4654 9.4654 k = 0.2000 0.1155 0.3056 ( 4876 PWs) bands (ev): -8.1223 -8.1223 -8.1204 -8.1204 0.0229 0.0229 0.0559 0.0559 0.3212 0.3212 0.3318 0.3318 0.3952 0.3952 0.4610 0.4610 1.3585 1.3585 1.3995 1.3995 1.5024 1.5024 1.5344 1.5344 2.6370 2.6370 2.7204 2.7204 3.3459 3.3459 3.4805 3.4805 3.8610 3.8610 3.8687 3.8687 7.8418 7.8418 7.9363 7.9363 9.4282 9.4282 9.4415 9.4415 k = 0.2125 0.1227 0.3056 ( 4884 PWs) bands (ev): -8.1149 -8.1149 -8.1130 -8.1130 0.0193 0.0193 0.0506 0.0506 0.3266 0.3266 0.3365 0.3365 0.4068 0.4068 0.4722 0.4722 1.3571 1.3571 1.3953 1.3953 1.5032 1.5032 1.5392 1.5392 2.6069 2.6069 2.6927 2.6927 3.3071 3.3071 3.4419 3.4419 3.8250 3.8250 3.8353 3.8353 7.8754 7.8754 7.9698 7.9698 9.4146 9.4146 9.4237 9.4237 k = 0.2250 0.1299 0.3056 ( 4884 PWs) bands (ev): -8.1074 -8.1074 -8.1054 -8.1054 0.0157 0.0157 0.0450 0.0450 0.3323 0.3323 0.3416 0.3416 0.4192 0.4192 0.4836 0.4836 1.3559 1.3559 1.3909 1.3909 1.5043 1.5043 1.5443 1.5443 2.5733 2.5733 2.6598 2.6598 3.2736 3.2736 3.4065 3.4065 3.7893 3.7893 3.8022 3.8022 7.9009 7.9009 7.9937 7.9937 9.4073 9.4073 9.4117 9.4117 k = 0.2375 0.1371 0.3056 ( 4880 PWs) bands (ev): -8.0997 -8.0997 -8.0977 -8.0977 0.0120 0.0120 0.0393 0.0393 0.3382 0.3382 0.3468 0.3468 0.4322 0.4322 0.4952 0.4952 1.3550 1.3550 1.3862 1.3862 1.5057 1.5057 1.5497 1.5497 2.5363 2.5363 2.6220 2.6220 3.2452 3.2452 3.3745 3.3745 3.7541 3.7541 3.7694 3.7695 7.9182 7.9182 8.0084 8.0084 9.4047 9.4047 9.4054 9.4054 k = 0.2500 0.1443 0.3056 ( 4886 PWs) bands (ev): -8.0920 -8.0920 -8.0899 -8.0899 0.0083 0.0083 0.0335 0.0335 0.3443 0.3443 0.3523 0.3523 0.4458 0.4458 0.5069 0.5069 1.3542 1.3542 1.3813 1.3813 1.5075 1.5075 1.5551 1.5551 2.4962 2.4962 2.5798 2.5798 3.2218 3.2218 3.3459 3.3459 3.7196 3.7196 3.7372 3.7372 7.9279 7.9279 8.0144 8.0144 9.4014 9.4014 9.4073 9.4073 k = 0.2625 0.1516 0.3056 ( 4888 PWs) bands (ev): -8.0842 -8.0842 -8.0822 -8.0822 0.0046 0.0046 0.0277 0.0277 0.3504 0.3504 0.3579 0.3579 0.4599 0.4599 0.5186 0.5186 1.3536 1.3536 1.3762 1.3762 1.5097 1.5097 1.5608 1.5608 2.4535 2.4535 2.5340 2.5340 3.2028 3.2028 3.3206 3.3206 3.6859 3.6859 3.7057 3.7057 7.9306 7.9306 8.0129 8.0129 9.4007 9.4007 9.4115 9.4115 k = 0.2750 0.1588 0.3056 ( 4900 PWs) bands (ev): -8.0764 -8.0764 -8.0744 -8.0744 0.0009 0.0009 0.0219 0.0219 0.3565 0.3565 0.3636 0.3636 0.4744 0.4744 0.5304 0.5304 1.3531 1.3531 1.3709 1.3709 1.5123 1.5123 1.5665 1.5665 2.4087 2.4087 2.4855 2.4855 3.1875 3.1875 3.2981 3.2981 3.6532 3.6532 3.6751 3.6751 7.9275 7.9275 8.0049 8.0049 9.4013 9.4013 9.4162 9.4162 k = 0.2875 0.1660 0.3056 ( 4904 PWs) bands (ev): -8.0687 -8.0687 -8.0667 -8.0667 -0.0027 -0.0027 0.0163 0.0163 0.3627 0.3627 0.3693 0.3693 0.4894 0.4894 0.5422 0.5422 1.3528 1.3528 1.3655 1.3655 1.5154 1.5154 1.5724 1.5724 2.3624 2.3624 2.4351 2.4351 3.1753 3.1753 3.2783 3.2783 3.6217 3.6217 3.6454 3.6454 7.9194 7.9194 7.9919 7.9919 9.4022 9.4022 9.4204 9.4204 k = 0.3000 0.1732 0.3056 ( 4908 PWs) bands (ev): -8.0612 -8.0611 -8.0592 -8.0592 -0.0061 -0.0061 0.0108 0.0108 0.3688 0.3688 0.3751 0.3751 0.5046 0.5046 0.5539 0.5539 1.3525 1.3525 1.3600 1.3600 1.5191 1.5191 1.5783 1.5783 2.3151 2.3151 2.3836 2.3836 3.1655 3.1655 3.2605 3.2605 3.5917 3.5917 3.6170 3.6170 7.9076 7.9076 7.9751 7.9751 9.4026 9.4026 9.4231 9.4231 k = 0.3125 0.1804 0.3056 ( 4886 PWs) bands (ev): -8.0537 -8.0537 -8.0518 -8.0518 -0.0095 -0.0095 0.0055 0.0055 0.3748 0.3748 0.3809 0.3809 0.5200 0.5200 0.5656 0.5656 1.3522 1.3522 1.3545 1.3545 1.5235 1.5235 1.5845 1.5845 2.2675 2.2675 2.3319 2.3319 3.1574 3.1574 3.2446 3.2446 3.5633 3.5633 3.5899 3.5899 7.8930 7.8930 7.9556 7.9556 9.4018 9.4018 9.4238 9.4238 k = 0.3250 0.1876 0.3056 ( 4886 PWs) bands (ev): -8.0465 -8.0465 -8.0446 -8.0446 -0.0128 -0.0128 0.0005 0.0005 0.3807 0.3807 0.3865 0.3865 0.5354 0.5354 0.5771 0.5771 1.3490 1.3490 1.3519 1.3519 1.5285 1.5285 1.5906 1.5906 2.2200 2.2200 2.2805 2.2805 3.1506 3.1506 3.2299 3.2299 3.5367 3.5367 3.5644 3.5644 7.8765 7.8765 7.9343 7.9343 9.3997 9.3997 9.4222 9.4222 k = 0.3375 0.1949 0.3056 ( 4878 PWs) bands (ev): -8.0395 -8.0395 -8.0377 -8.0377 -0.0158 -0.0158 -0.0042 -0.0042 0.3864 0.3864 0.3920 0.3920 0.5508 0.5508 0.5884 0.5884 1.3437 1.3437 1.3514 1.3514 1.5343 1.5343 1.5968 1.5968 2.1732 2.1732 2.2299 2.2299 3.1447 3.1447 3.2164 3.2164 3.5121 3.5121 3.5405 3.5405 7.8590 7.8590 7.9120 7.9120 9.3962 9.3962 9.4185 9.4185 k = 0.3500 0.2021 0.3056 ( 4872 PWs) bands (ev): -8.0329 -8.0329 -8.0312 -8.0312 -0.0187 -0.0187 -0.0087 -0.0087 0.3919 0.3919 0.3973 0.3973 0.5660 0.5660 0.5994 0.5994 1.3385 1.3385 1.3508 1.3508 1.5407 1.5407 1.6031 1.6031 2.1276 2.1276 2.1806 2.1806 3.1392 3.1392 3.2036 3.2036 3.4897 3.4897 3.5184 3.5184 7.8409 7.8409 7.8894 7.8894 9.3913 9.3913 9.4129 9.4129 k = 0.3625 0.2093 0.3056 ( 4874 PWs) bands (ev): -8.0265 -8.0265 -8.0249 -8.0249 -0.0214 -0.0214 -0.0128 -0.0128 0.3971 0.3971 0.4024 0.4024 0.5808 0.5808 0.6101 0.6101 1.3335 1.3335 1.3499 1.3499 1.5480 1.5480 1.6094 1.6094 2.0835 2.0835 2.1329 2.1329 3.1340 3.1340 3.1914 3.1914 3.4696 3.4696 3.4983 3.4983 7.8231 7.8231 7.8671 7.8671 9.3854 9.3854 9.4058 9.4058 k = 0.3750 0.2165 0.3056 ( 4864 PWs) bands (ev): -8.0206 -8.0206 -8.0191 -8.0191 -0.0239 -0.0239 -0.0166 -0.0166 0.4021 0.4021 0.4071 0.4071 0.5951 0.5951 0.6203 0.6203 1.3288 1.3288 1.3487 1.3487 1.5561 1.5561 1.6157 1.6157 2.0413 2.0413 2.0871 2.0871 3.1290 3.1290 3.1798 3.1798 3.4519 3.4519 3.4800 3.4800 7.8058 7.8058 7.8455 7.8455 9.3786 9.3786 9.3976 9.3976 k = 0.3875 0.2237 0.3056 ( 4866 PWs) bands (ev): -8.0151 -8.0151 -8.0137 -8.0137 -0.0262 -0.0262 -0.0200 -0.0200 0.4068 0.4068 0.4115 0.4115 0.6088 0.6088 0.6301 0.6301 1.3246 1.3246 1.3472 1.3472 1.5650 1.5650 1.6221 1.6221 2.0013 2.0013 2.0435 2.0435 3.1240 3.1240 3.1685 3.1685 3.4366 3.4366 3.4637 3.4637 7.7894 7.7894 7.8250 7.8250 9.3714 9.3714 9.3887 9.3887 k = 0.4000 0.2309 0.3056 ( 4870 PWs) bands (ev): -8.0100 -8.0100 -8.0088 -8.0088 -0.0282 -0.0282 -0.0231 -0.0231 0.4111 0.4111 0.4155 0.4155 0.6217 0.6217 0.6393 0.6393 1.3209 1.3209 1.3452 1.3452 1.5748 1.5748 1.6286 1.6286 1.9639 1.9639 2.0023 2.0023 3.1192 3.1192 3.1578 3.1578 3.4237 3.4237 3.4493 3.4493 7.7743 7.7743 7.8058 7.8058 9.3640 9.3640 9.3795 9.3795 k = 0.4125 0.2382 0.3056 ( 4870 PWs) bands (ev): -8.0055 -8.0055 -8.0044 -8.0044 -0.0300 -0.0300 -0.0258 -0.0258 0.4150 0.4150 0.4191 0.4191 0.6336 0.6336 0.6478 0.6478 1.3178 1.3178 1.3428 1.3428 1.5853 1.5853 1.6350 1.6350 1.9295 1.9295 1.9637 1.9637 3.1145 3.1145 3.1475 3.1475 3.4131 3.4131 3.4367 3.4367 7.7608 7.7608 7.7882 7.7882 9.3567 9.3567 9.3704 9.3704 k = 0.4250 0.2454 0.3056 ( 4862 PWs) bands (ev): -8.0015 -8.0015 -8.0005 -8.0005 -0.0315 -0.0315 -0.0281 -0.0281 0.4186 0.4186 0.4222 0.4222 0.6444 0.6444 0.6555 0.6555 1.3155 1.3155 1.3400 1.3400 1.5967 1.5967 1.6415 1.6415 1.8981 1.8981 1.9280 1.9280 3.1102 3.1102 3.1380 3.1380 3.4047 3.4047 3.4258 3.4258 7.7490 7.7490 7.7724 7.7724 9.3500 9.3500 9.3617 9.3617 k = 0.4375 0.2526 0.3056 ( 4852 PWs) bands (ev): -7.9980 -7.9980 -7.9972 -7.9972 -0.0328 -0.0328 -0.0301 -0.0301 0.4217 0.4217 0.4248 0.4248 0.6538 0.6538 0.6623 0.6623 1.3140 1.3140 1.3369 1.3369 1.6087 1.6087 1.6478 1.6478 1.8702 1.8702 1.8954 1.8954 3.1065 3.1065 3.1293 3.1293 3.3983 3.3983 3.4166 3.4166 7.7390 7.7390 7.7585 7.7585 9.3439 9.3439 9.3537 9.3537 k = 0.4500 0.2598 0.3056 ( 4864 PWs) bands (ev): -7.9951 -7.9951 -7.9945 -7.9945 -0.0338 -0.0338 -0.0318 -0.0318 0.4243 0.4243 0.4269 0.4269 0.6618 0.6618 0.6680 0.6680 1.3134 1.3134 1.3334 1.3334 1.6210 1.6210 1.6538 1.6538 1.8461 1.8461 1.8663 1.8663 3.1035 3.1035 3.1215 3.1215 3.3937 3.3937 3.4088 3.4088 7.7311 7.7311 7.7467 7.7467 9.3388 9.3388 9.3466 9.3466 k = 0.4625 0.2670 0.3056 ( 4860 PWs) bands (ev): -7.9928 -7.9928 -7.9923 -7.9923 -0.0346 -0.0346 -0.0331 -0.0331 0.4265 0.4265 0.4285 0.4285 0.6682 0.6682 0.6725 0.6725 1.3137 1.3137 1.3297 1.3297 1.6334 1.6334 1.6590 1.6590 1.8262 1.8262 1.8412 1.8412 3.1014 3.1014 3.1147 3.1147 3.3908 3.3908 3.4023 3.4023 7.7252 7.7252 7.7369 7.7369 9.3349 9.3349 9.3407 9.3407 k = 0.4750 0.2742 0.3056 ( 4856 PWs) bands (ev): -7.9912 -7.9912 -7.9908 -7.9908 -0.0351 -0.0351 -0.0341 -0.0341 0.4282 0.4282 0.4295 0.4295 0.6730 0.6730 0.6757 0.6757 1.3148 1.3148 1.3261 1.3261 1.6450 1.6450 1.6627 1.6627 1.8114 1.8114 1.8212 1.8212 3.1004 3.1004 3.1092 3.1092 3.3894 3.3894 3.3973 3.3973 7.7216 7.7216 7.7293 7.7293 9.3323 9.3323 9.3361 9.3361 k = 0.4875 0.2815 0.3056 ( 4864 PWs) bands (ev): -7.9901 -7.9901 -7.9900 -7.9900 -0.0353 -0.0353 -0.0348 -0.0348 0.4293 0.4293 0.4300 0.4300 0.6762 0.6762 0.6774 0.6774 1.3167 1.3167 1.3225 1.3225 1.6547 1.6547 1.6638 1.6638 1.8025 1.8025 1.8073 1.8073 3.1006 3.1006 3.1050 3.1050 3.3895 3.3895 3.3934 3.3934 7.7201 7.7201 7.7240 7.7240 9.3310 9.3310 9.3329 9.3329 k = 0.5000 0.2887 0.3056 ( 4868 PWs) bands (ev): -7.9897 -7.9897 -7.9897 -7.9897 -0.0352 -0.0352 -0.0352 -0.0352 0.4299 0.4299 0.4299 0.4299 0.6776 0.6776 0.6776 0.6776 1.3194 1.3194 1.3194 1.3194 1.6612 1.6612 1.6612 1.6612 1.8009 1.8009 1.8009 1.8009 3.1022 3.1022 3.1022 3.1022 3.3908 3.3908 3.3908 3.3908 7.7209 7.7209 7.7209 7.7209 9.3312 9.3312 9.3312 9.3312 k = 0.5000 0.2887 0.3056 ( 4868 PWs) bands (ev): -7.9897 -7.9897 -7.9897 -7.9897 -0.0352 -0.0352 -0.0352 -0.0352 0.4299 0.4299 0.4299 0.4299 0.6776 0.6776 0.6776 0.6776 1.3194 1.3194 1.3194 1.3194 1.6612 1.6612 1.6612 1.6612 1.8009 1.8009 1.8009 1.8009 3.1022 3.1022 3.1022 3.1022 3.3908 3.3908 3.3908 3.3908 7.7209 7.7209 7.7209 7.7209 9.3312 9.3312 9.3312 9.3312 k = 0.4928 0.3012 0.3056 ( 4868 PWs) bands (ev): -7.9898 -7.9898 -7.9895 -7.9895 -0.0369 -0.0369 -0.0323 -0.0323 0.4241 0.4241 0.4358 0.4358 0.6703 0.6703 0.6846 0.6846 1.3098 1.3098 1.3292 1.3292 1.6514 1.6514 1.6709 1.6709 1.7973 1.7973 1.8047 1.8047 3.0828 3.0828 3.1186 3.1186 3.3734 3.3734 3.4051 3.4051 7.7207 7.7207 7.7298 7.7298 9.3285 9.3285 9.3388 9.3388 k = 0.4855 0.3138 0.3056 ( 4878 PWs) bands (ev): -7.9897 -7.9897 -7.9890 -7.9890 -0.0374 -0.0374 -0.0281 -0.0281 0.4183 0.4183 0.4417 0.4417 0.6626 0.6627 0.6911 0.6911 1.3003 1.3003 1.3392 1.3392 1.6416 1.6416 1.6802 1.6802 1.7937 1.7937 1.8087 1.8087 3.0608 3.0608 3.1317 3.1317 3.3533 3.3533 3.4162 3.4162 7.7289 7.7289 7.7470 7.7470 9.3306 9.3306 9.3513 9.3513 k = 0.4783 0.3263 0.3056 ( 4874 PWs) bands (ev): -7.9893 -7.9893 -7.9883 -7.9883 -0.0366 -0.0366 -0.0228 -0.0228 0.4125 0.4125 0.4476 0.4476 0.6547 0.6547 0.6974 0.6974 1.2912 1.2912 1.3494 1.3494 1.6318 1.6318 1.6892 1.6892 1.7901 1.7901 1.8130 1.8130 3.0361 3.0361 3.1407 3.1407 3.3317 3.3317 3.4241 3.4241 7.7452 7.7452 7.7722 7.7722 9.3375 9.3375 9.3687 9.3687 k = 0.4710 0.3389 0.3056 ( 4876 PWs) bands (ev): -7.9888 -7.9888 -7.9875 -7.9875 -0.0347 -0.0347 -0.0162 -0.0162 0.4067 0.4067 0.4536 0.4536 0.6465 0.6465 0.7033 0.7033 1.2823 1.2823 1.3598 1.3598 1.6222 1.6222 1.6976 1.6976 1.7867 1.7867 1.8175 1.8175 3.0088 3.0088 3.1442 3.1442 3.3105 3.3105 3.4293 3.4293 7.7689 7.7689 7.8048 7.8048 9.3494 9.3494 9.3912 9.3912 k = 0.4638 0.3514 0.3056 ( 4876 PWs) bands (ev): -7.9881 -7.9881 -7.9865 -7.9865 -0.0317 -0.0317 -0.0085 -0.0085 0.4009 0.4009 0.4597 0.4597 0.6380 0.6380 0.7090 0.7090 1.2735 1.2735 1.3703 1.3703 1.6128 1.6128 1.7052 1.7052 1.7834 1.7834 1.8225 1.8225 2.9791 2.9791 3.1397 3.1397 3.2925 3.2925 3.4320 3.4320 7.7994 7.7994 7.8438 7.8438 9.3664 9.3664 9.4188 9.4188 k = 0.4565 0.3640 0.3056 ( 4872 PWs) bands (ev): -7.9872 -7.9872 -7.9853 -7.9853 -0.0276 -0.0276 0.0002 0.0002 0.3950 0.3950 0.4660 0.4660 0.6293 0.6293 0.7143 0.7143 1.2650 1.2650 1.3808 1.3808 1.6036 1.6036 1.7116 1.7116 1.7804 1.7804 1.8279 1.8279 2.9469 2.9469 3.1251 3.1251 3.2806 3.2806 3.4327 3.4327 7.8355 7.8355 7.8882 7.8882 9.3885 9.3885 9.4516 9.4516 k = 0.4493 0.3765 0.3056 ( 4868 PWs) bands (ev): -7.9861 -7.9861 -7.9839 -7.9839 -0.0225 -0.0225 0.0099 0.0099 0.3892 0.3892 0.4723 0.4723 0.6205 0.6205 0.7194 0.7194 1.2565 1.2565 1.3913 1.3913 1.5948 1.5948 1.7165 1.7165 1.7778 1.7778 1.8339 1.8339 2.9127 2.9127 3.1003 3.1003 3.2755 3.2755 3.4319 3.4319 7.8761 7.8761 7.9368 7.9368 9.4160 9.4160 9.4898 9.4898 k = 0.4420 0.3891 0.3056 ( 4872 PWs) bands (ev): -7.9849 -7.9849 -7.9824 -7.9824 -0.0166 -0.0166 0.0204 0.0204 0.3834 0.3834 0.4786 0.4786 0.6117 0.6117 0.7243 0.7243 1.2480 1.2480 1.4017 1.4017 1.5864 1.5864 1.7196 1.7196 1.7759 1.7759 1.8404 1.8404 2.8768 2.8768 3.0678 3.0678 3.2755 3.2755 3.4299 3.4299 7.9200 7.9200 7.9883 7.9883 9.4488 9.4488 9.5333 9.5333 k = 0.4348 0.4016 0.3056 ( 4870 PWs) bands (ev): -7.9836 -7.9836 -7.9809 -7.9809 -0.0099 -0.0099 0.0316 0.0316 0.3777 0.3777 0.4848 0.4848 0.6031 0.6031 0.7290 0.7290 1.2396 1.2396 1.4120 1.4120 1.5785 1.5785 1.7205 1.7205 1.7749 1.7749 1.8475 1.8475 2.8394 2.8394 3.0304 3.0304 3.2785 3.2785 3.4271 3.4271 7.9659 7.9659 8.0412 8.0412 9.4869 9.4869 9.5819 9.5819 k = 0.4275 0.4142 0.3056 ( 4866 PWs) bands (ev): -7.9822 -7.9822 -7.9792 -7.9792 -0.0026 -0.0026 0.0435 0.0435 0.3721 0.3721 0.4909 0.4909 0.5947 0.5947 0.7336 0.7336 1.2310 1.2310 1.4220 1.4220 1.5712 1.5712 1.7191 1.7191 1.7747 1.7747 1.8551 1.8551 2.8013 2.8013 2.9903 2.9903 3.2832 3.2832 3.4238 3.4238 8.0127 8.0127 8.0942 8.0942 9.5303 9.5303 9.6353 9.6353 k = 0.4203 0.4267 0.3056 ( 4866 PWs) bands (ev): -7.9807 -7.9807 -7.9774 -7.9774 0.0052 0.0052 0.0557 0.0557 0.3667 0.3667 0.4965 0.4965 0.5870 0.5870 0.7383 0.7383 1.2223 1.2223 1.4318 1.4318 1.5646 1.5646 1.7156 1.7156 1.7754 1.7754 1.8630 1.8630 2.7627 2.7627 2.9491 2.9491 3.2886 3.2886 3.4202 3.4202 8.0590 8.0590 8.1461 8.1461 9.5786 9.5786 9.6929 9.6929 k = 0.4130 0.4393 0.3056 ( 4854 PWs) bands (ev): -7.9791 -7.9791 -7.9757 -7.9757 0.0134 0.0134 0.0681 0.0681 0.3615 0.3615 0.5012 0.5012 0.5804 0.5804 0.7430 0.7430 1.2133 1.2133 1.4412 1.4412 1.5588 1.5588 1.7103 1.7103 1.7766 1.7766 1.8711 1.8711 2.7245 2.7245 2.9080 2.9080 3.2942 3.2942 3.4165 3.4165 8.1037 8.1037 8.1956 8.1956 9.6312 9.6312 9.7538 9.7538 k = 0.4058 0.4518 0.3056 ( 4856 PWs) bands (ev): -7.9775 -7.9775 -7.9739 -7.9739 0.0217 0.0217 0.0806 0.0806 0.3566 0.3566 0.5044 0.5044 0.5754 0.5754 0.7478 0.7478 1.2039 1.2039 1.4503 1.4503 1.5538 1.5538 1.7034 1.7034 1.7780 1.7780 1.8792 1.8792 2.6871 2.6871 2.8679 2.8679 3.2999 3.2999 3.4129 3.4129 8.1460 8.1460 8.2419 8.2419 9.6872 9.6872 9.8167 9.8167 k = 0.3986 0.4644 0.3056 ( 4864 PWs) bands (ev): -7.9760 -7.9760 -7.9721 -7.9721 0.0300 0.0300 0.0928 0.0928 0.3522 0.3522 0.5055 0.5055 0.5727 0.5727 0.7529 0.7529 1.1942 1.1942 1.4588 1.4588 1.5498 1.5498 1.6953 1.6953 1.7795 1.7795 1.8871 1.8871 2.6511 2.6511 2.8297 2.8297 3.3054 3.3054 3.4094 3.4094 8.1851 8.1851 8.2840 8.2840 9.7456 9.7456 9.8797 9.8797 k = 0.3913 0.4769 0.3056 ( 4868 PWs) bands (ev): -7.9744 -7.9744 -7.9704 -7.9704 0.0381 0.0381 0.1044 0.1044 0.3483 0.3483 0.5041 0.5041 0.5726 0.5726 0.7583 0.7583 1.1841 1.1841 1.4670 1.4670 1.5466 1.5466 1.6862 1.6862 1.7809 1.7809 1.8945 1.8945 2.6172 2.6172 2.7940 2.7940 3.3105 3.3105 3.4062 3.4062 8.2203 8.2203 8.3216 8.3216 9.8048 9.8048 9.9408 9.9408 k = 0.3841 0.4895 0.3056 ( 4872 PWs) bands (ev): -7.9730 -7.9730 -7.9688 -7.9688 0.0458 0.0458 0.1153 0.1153 0.3450 0.3450 0.5006 0.5006 0.5747 0.5747 0.7640 0.7640 1.1738 1.1738 1.4749 1.4749 1.5442 1.5442 1.6764 1.6764 1.7823 1.7823 1.9012 1.9012 2.5860 2.5860 2.7614 2.7614 3.3153 3.3153 3.4032 3.4032 8.2512 8.2512 8.3542 8.3542 9.8631 9.8631 9.9975 9.9975 k = 0.3768 0.5020 0.3056 ( 4866 PWs) bands (ev): -7.9716 -7.9716 -7.9673 -7.9673 0.0530 0.0530 0.1252 0.1252 0.3425 0.3425 0.4958 0.4958 0.5782 0.5782 0.7700 0.7700 1.1634 1.1634 1.4825 1.4825 1.5425 1.5425 1.6662 1.6662 1.7836 1.7836 1.9071 1.9071 2.5579 2.5579 2.7324 2.7324 3.3196 3.3196 3.4005 3.4005 8.2776 8.2776 8.3817 8.3817 9.9186 9.9186 10.0475 10.0475 k = 0.3696 0.5146 0.3056 ( 4860 PWs) bands (ev): -7.9703 -7.9703 -7.9659 -7.9659 0.0594 0.0594 0.1337 0.1337 0.3407 0.3407 0.4904 0.4904 0.5823 0.5823 0.7762 0.7762 1.1532 1.1532 1.4900 1.4900 1.5412 1.5412 1.6558 1.6558 1.7848 1.7848 1.9119 1.9119 2.5335 2.5335 2.7074 2.7074 3.3234 3.3234 3.3982 3.3982 8.2994 8.2994 8.4041 8.4041 9.9690 9.9690 10.0897 10.0897 k = 0.3623 0.5271 0.3056 ( 4864 PWs) bands (ev): -7.9692 -7.9692 -7.9648 -7.9648 0.0649 0.0649 0.1408 0.1408 0.3397 0.3397 0.4850 0.4850 0.5863 0.5863 0.7824 0.7824 1.1435 1.1435 1.4976 1.4976 1.5399 1.5399 1.6456 1.6456 1.7858 1.7858 1.9155 1.9155 2.5132 2.5132 2.6867 2.6867 3.3265 3.3265 3.3963 3.3963 8.3165 8.3165 8.4217 8.4217 10.0114 10.0114 10.1253 10.1253 k = 0.3551 0.5397 0.3056 ( 4868 PWs) bands (ev): -7.9683 -7.9683 -7.9638 -7.9638 0.0693 0.0693 0.1463 0.1463 0.3394 0.3394 0.4803 0.4803 0.5899 0.5899 0.7882 0.7882 1.1348 1.1348 1.5051 1.5051 1.5383 1.5383 1.6362 1.6362 1.7866 1.7866 1.9180 1.9180 2.4972 2.4972 2.6705 2.6705 3.3290 3.3290 3.3948 3.3948 8.3293 8.3293 8.4346 8.4346 10.0431 10.0431 10.1579 10.1579 k = 0.3478 0.5522 0.3056 ( 4856 PWs) bands (ev): -7.9677 -7.9677 -7.9630 -7.9630 0.0725 0.0725 0.1501 0.1501 0.3395 0.3395 0.4766 0.4766 0.5926 0.5926 0.7931 0.7931 1.1279 1.1279 1.5126 1.5126 1.5361 1.5361 1.6284 1.6284 1.7873 1.7873 1.9195 1.9195 2.4858 2.4858 2.6589 2.6589 3.3307 3.3307 3.3937 3.3937 8.3379 8.3379 8.4433 8.4433 10.0628 10.0628 10.1910 10.1910 k = 0.3406 0.5648 0.3056 ( 4852 PWs) bands (ev): -7.9672 -7.9672 -7.9626 -7.9626 0.0744 0.0744 0.1523 0.1523 0.3397 0.3397 0.4743 0.4743 0.5943 0.5943 0.7964 0.7964 1.1233 1.1233 1.5194 1.5194 1.5331 1.5331 1.6230 1.6230 1.7878 1.7878 1.9201 1.9201 2.4790 2.4790 2.6520 2.6520 3.3318 3.3318 3.3931 3.3931 8.3427 8.3427 8.4481 8.4481 10.0726 10.0726 10.2249 10.2249 k = 0.3333 0.5774 0.3056 ( 4842 PWs) bands (ev): -7.9671 -7.9671 -7.9624 -7.9624 0.0751 0.0751 0.1530 0.1530 0.3398 0.3398 0.4735 0.4735 0.5949 0.5949 0.7977 0.7977 1.1217 1.1217 1.5231 1.5231 1.5309 1.5309 1.6210 1.6210 1.7879 1.7879 1.9202 1.9202 2.4767 2.4767 2.6497 2.6497 3.3321 3.3321 3.3929 3.3929 8.3442 8.3442 8.4496 8.4496 10.0754 10.0754 10.2501 10.2501 k = 0.3333 0.5774 0.3056 ( 4842 PWs) bands (ev): -7.9671 -7.9671 -7.9624 -7.9624 0.0751 0.0751 0.1530 0.1530 0.3398 0.3398 0.4735 0.4735 0.5949 0.5949 0.7977 0.7977 1.1217 1.1217 1.5231 1.5231 1.5309 1.5309 1.6210 1.6210 1.7879 1.7879 1.9202 1.9202 2.4767 2.4767 2.6497 2.6497 3.3321 3.3321 3.3929 3.3929 8.3442 8.3442 8.4496 8.4496 10.0754 10.0754 10.2501 10.2501 k = 0.3261 0.5648 0.3056 ( 4848 PWs) bands (ev): -7.9672 -7.9672 -7.9626 -7.9626 0.0745 0.0745 0.1523 0.1523 0.3397 0.3397 0.4743 0.4743 0.5943 0.5943 0.7963 0.7963 1.1234 1.1234 1.5194 1.5194 1.5329 1.5329 1.6232 1.6232 1.7878 1.7878 1.9202 1.9202 2.4789 2.4789 2.6520 2.6520 3.3318 3.3318 3.3931 3.3931 8.3429 8.3429 8.4483 8.4483 10.0729 10.0729 10.2253 10.2253 k = 0.3188 0.5522 0.3056 ( 4862 PWs) bands (ev): -7.9677 -7.9677 -7.9631 -7.9631 0.0726 0.0726 0.1504 0.1504 0.3391 0.3391 0.4765 0.4765 0.5926 0.5926 0.7921 0.7921 1.1286 1.1286 1.5126 1.5126 1.5347 1.5347 1.6300 1.6300 1.7873 1.7873 1.9208 1.9208 2.4853 2.4853 2.6586 2.6586 3.3309 3.3309 3.3936 3.3936 8.3392 8.3392 8.4447 8.4447 10.0653 10.0653 10.1924 10.1924 k = 0.3116 0.5397 0.3056 ( 4858 PWs) bands (ev): -7.9686 -7.9686 -7.9640 -7.9640 0.0698 0.0698 0.1474 0.1474 0.3382 0.3382 0.4799 0.4799 0.5898 0.5898 0.7852 0.7852 1.1372 1.1372 1.5049 1.5049 1.5348 1.5348 1.6408 1.6408 1.7867 1.7867 1.9226 1.9226 2.4957 2.4957 2.6695 2.6695 3.3295 3.3295 3.3944 3.3944 8.3336 8.3336 8.4393 8.4393 10.0519 10.0519 10.1611 10.1611 k = 0.3043 0.5271 0.3056 ( 4858 PWs) bands (ev): -7.9698 -7.9698 -7.9653 -7.9653 0.0660 0.0660 0.1433 0.1433 0.3371 0.3371 0.4842 0.4842 0.5861 0.5861 0.7758 0.7758 1.1486 1.1486 1.4968 1.4968 1.5330 1.5330 1.6545 1.6545 1.7863 1.7863 1.9259 1.9259 2.5098 2.5098 2.6844 2.6844 3.3277 3.3277 3.3953 3.3953 8.3267 8.3267 8.4326 8.4326 10.0318 10.0318 10.1322 10.1322 k = 0.2971 0.5146 0.3056 ( 4858 PWs) bands (ev): -7.9714 -7.9714 -7.9670 -7.9670 0.0615 0.0615 0.1384 0.1384 0.3359 0.3359 0.4888 0.4888 0.5816 0.5816 0.7646 0.7646 1.1621 1.1621 1.4887 1.4887 1.5299 1.5299 1.6696 1.6696 1.7871 1.7871 1.9314 1.9314 2.5274 2.5274 2.7030 2.7030 3.3256 3.3256 3.3965 3.3965 8.3189 8.3189 8.4251 8.4251 10.0052 10.0052 10.1051 10.1051 k = 0.2899 0.5020 0.3056 ( 4856 PWs) bands (ev): -7.9734 -7.9734 -7.9691 -7.9691 0.0564 0.0564 0.1327 0.1327 0.3347 0.3347 0.4935 0.4935 0.5763 0.5763 0.7520 0.7520 1.1771 1.1771 1.4810 1.4810 1.5258 1.5258 1.6840 1.6840 1.7906 1.7906 1.9393 1.9393 2.5483 2.5483 2.7252 2.7252 3.3233 3.3233 3.3978 3.3978 8.3104 8.3104 8.4172 8.4172 9.9735 9.9735 10.0785 10.0785 k = 0.2826 0.4895 0.3056 ( 4860 PWs) bands (ev): -7.9759 -7.9759 -7.9716 -7.9716 0.0510 0.0510 0.1264 0.1264 0.3336 0.3336 0.4978 0.4978 0.5703 0.5703 0.7385 0.7385 1.1927 1.1927 1.4737 1.4737 1.5210 1.5210 1.6950 1.6950 1.7993 1.7993 1.9499 1.9499 2.5722 2.5722 2.7507 2.7507 3.3209 3.3209 3.3992 3.3992 8.3018 8.3018 8.4092 8.4092 9.9386 9.9386 10.0508 10.0508 k = 0.2754 0.4769 0.3056 ( 4860 PWs) bands (ev): -7.9788 -7.9788 -7.9746 -7.9746 0.0454 0.0454 0.1196 0.1196 0.3325 0.3325 0.5013 0.5013 0.5640 0.5640 0.7247 0.7247 1.2084 1.2084 1.4670 1.4670 1.5158 1.5158 1.7008 1.7008 1.8149 1.8149 1.9633 1.9633 2.5990 2.5990 2.7791 2.7791 3.3185 3.3185 3.4009 3.4009 8.2932 8.2932 8.4015 8.4015 9.9017 9.9017 10.0214 10.0214 k = 0.2681 0.4644 0.3056 ( 4860 PWs) bands (ev): -7.9821 -7.9821 -7.9780 -7.9780 0.0398 0.0398 0.1126 0.1126 0.3316 0.3316 0.5037 0.5037 0.5573 0.5573 0.7109 0.7109 1.2237 1.2237 1.4607 1.4607 1.5105 1.5105 1.7013 1.7013 1.8374 1.8374 1.9797 1.9797 2.6284 2.6284 2.8103 2.8103 3.3163 3.3163 3.4028 3.4028 8.2849 8.2849 8.3941 8.3941 9.8638 9.8638 9.9900 9.9900 k = 0.2609 0.4518 0.3056 ( 4864 PWs) bands (ev): -7.9858 -7.9858 -7.9819 -7.9819 0.0343 0.0343 0.1054 0.1054 0.3307 0.3307 0.5046 0.5046 0.5506 0.5506 0.6973 0.6973 1.2382 1.2382 1.4550 1.4550 1.5053 1.5053 1.6979 1.6979 1.8652 1.8652 1.9991 1.9991 2.6602 2.6602 2.8438 2.8438 3.3143 3.3143 3.4050 3.4050 8.2770 8.2770 8.3874 8.3874 9.8254 9.8254 9.9569 9.9569 k = 0.2536 0.4393 0.3056 ( 4852 PWs) bands (ev): -7.9900 -7.9900 -7.9862 -7.9862 0.0290 0.0290 0.0982 0.0982 0.3299 0.3299 0.5038 0.5038 0.5440 0.5440 0.6843 0.6843 1.2516 1.2516 1.4496 1.4496 1.5004 1.5004 1.6922 1.6922 1.8969 1.8969 2.0215 2.0215 2.6943 2.6943 2.8796 2.8796 3.3129 3.3129 3.4077 3.4077 8.2696 8.2696 8.3814 8.3814 9.7868 9.7868 9.9224 9.9224 k = 0.2464 0.4267 0.3056 ( 4856 PWs) bands (ev): -7.9946 -7.9946 -7.9909 -7.9909 0.0241 0.0241 0.0912 0.0912 0.3291 0.3291 0.5011 0.5011 0.5376 0.5376 0.6718 0.6718 1.2638 1.2638 1.4443 1.4443 1.4960 1.4960 1.6850 1.6850 1.9316 1.9316 2.0469 2.0469 2.7303 2.7303 2.9170 2.9170 3.3122 3.3122 3.4109 3.4109 8.2628 8.2628 8.3761 8.3761 9.7483 9.7483 9.8866 9.8866 k = 0.2391 0.4142 0.3056 ( 4858 PWs) bands (ev): -7.9996 -7.9996 -7.9960 -7.9960 0.0196 0.0196 0.0845 0.0845 0.3283 0.3283 0.4965 0.4965 0.5313 0.5313 0.6600 0.6600 1.2748 1.2748 1.4392 1.4392 1.4924 1.4924 1.6769 1.6769 1.9686 1.9686 2.0751 2.0751 2.7680 2.7680 2.9558 2.9558 3.3126 3.3126 3.4149 3.4149 8.2564 8.2564 8.3716 8.3716 9.7099 9.7099 9.8499 9.8499 k = 0.2319 0.4016 0.3056 ( 4866 PWs) bands (ev): -8.0050 -8.0050 -8.0016 -8.0016 0.0156 0.0156 0.0782 0.0782 0.3275 0.3275 0.4904 0.4904 0.5249 0.5249 0.6488 0.6488 1.2846 1.2846 1.4340 1.4340 1.4895 1.4895 1.6682 1.6682 2.0075 2.0075 2.1061 2.1061 2.8071 2.8071 2.9953 2.9953 3.3144 3.3144 3.4197 3.4197 8.2505 8.2505 8.3676 8.3676 9.6717 9.6717 9.8124 9.8124 k = 0.2246 0.3891 0.3056 ( 4866 PWs) bands (ev): -8.0108 -8.0108 -8.0075 -8.0075 0.0122 0.0122 0.0724 0.0724 0.3265 0.3265 0.4832 0.4832 0.5182 0.5182 0.6381 0.6381 1.2932 1.2932 1.4289 1.4289 1.4874 1.4874 1.6592 1.6592 2.0479 2.0479 2.1397 2.1397 2.8472 2.8472 3.0350 3.0350 3.3184 3.3184 3.4257 3.4257 8.2448 8.2448 8.3642 8.3642 9.6337 9.6337 9.7744 9.7744 k = 0.2174 0.3765 0.3056 ( 4870 PWs) bands (ev): -8.0169 -8.0169 -8.0137 -8.0137 0.0094 0.0094 0.0672 0.0672 0.3255 0.3255 0.4751 0.4751 0.5109 0.5109 0.6279 0.6279 1.3009 1.3009 1.4239 1.4239 1.4860 1.4860 1.6501 1.6501 2.0896 2.0896 2.1756 2.1756 2.8878 2.8878 3.0739 3.0739 3.3254 3.3254 3.4332 3.4332 8.2392 8.2392 8.3609 8.3609 9.5961 9.5961 9.7360 9.7360 k = 0.2101 0.3640 0.3056 ( 4876 PWs) bands (ev): -8.0234 -8.0234 -8.0203 -8.0203 0.0072 0.0072 0.0626 0.0626 0.3243 0.3243 0.4667 0.4667 0.5029 0.5029 0.6178 0.6178 1.3077 1.3077 1.4190 1.4190 1.4852 1.4852 1.6409 1.6409 2.1322 2.1322 2.2138 2.2138 2.9285 2.9285 3.1110 3.1110 3.3363 3.3363 3.4424 3.4424 8.2334 8.2334 8.3575 8.3575 9.5588 9.5588 9.6976 9.6976 k = 0.2029 0.3514 0.3056 ( 4876 PWs) bands (ev): -8.0302 -8.0302 -8.0272 -8.0272 0.0056 0.0056 0.0587 0.0587 0.3230 0.3230 0.4579 0.4579 0.4943 0.4943 0.6077 0.6077 1.3138 1.3138 1.4144 1.4144 1.4849 1.4849 1.6318 1.6318 2.1757 2.1757 2.2540 2.2540 2.9686 2.9686 3.1452 3.1452 3.3526 3.3526 3.4538 3.4538 8.2270 8.2270 8.3536 8.3536 9.5221 9.5221 9.6594 9.6594 k = 0.1957 0.3389 0.3056 ( 4876 PWs) bands (ev): -8.0372 -8.0372 -8.0343 -8.0343 0.0047 0.0047 0.0556 0.0556 0.3216 0.3216 0.4491 0.4491 0.4851 0.4851 0.5975 0.5975 1.3194 1.3194 1.4102 1.4102 1.4850 1.4850 1.6228 1.6228 2.2196 2.2196 2.2958 2.2958 3.0076 3.0076 3.1755 3.1755 3.3750 3.3750 3.4679 3.4679 8.2195 8.2195 8.3486 8.3486 9.4864 9.4864 9.6219 9.6219 k = 0.1884 0.3263 0.3056 ( 4884 PWs) bands (ev): -8.0445 -8.0445 -8.0417 -8.0417 0.0043 0.0043 0.0531 0.0531 0.3201 0.3201 0.4403 0.4403 0.4754 0.4754 0.5871 0.5871 1.3244 1.3244 1.4065 1.4065 1.4853 1.4853 1.6139 1.6139 2.2637 2.2637 2.3389 2.3389 3.0446 3.0446 3.2022 3.2022 3.4038 3.4038 3.4852 3.4852 8.2105 8.2105 8.3419 8.3419 9.4522 9.4522 9.5857 9.5857 k = 0.1812 0.3138 0.3056 ( 4880 PWs) bands (ev): -8.0520 -8.0520 -8.0493 -8.0493 0.0046 0.0046 0.0514 0.0514 0.3184 0.3184 0.4315 0.4315 0.4654 0.4654 0.5763 0.5763 1.3291 1.3291 1.4035 1.4035 1.4859 1.4859 1.6053 1.6053 2.3077 2.3077 2.3830 2.3830 3.0792 3.0792 3.2263 3.2263 3.4379 3.4379 3.5063 3.5063 8.1993 8.1993 8.3327 8.3327 9.4201 9.4201 9.5514 9.5514 k = 0.1739 0.3012 0.3056 ( 4884 PWs) bands (ev): -8.0597 -8.0597 -8.0571 -8.0571 0.0054 0.0054 0.0504 0.0504 0.3166 0.3166 0.4229 0.4229 0.4551 0.4551 0.5651 0.5651 1.3333 1.3333 1.4010 1.4010 1.4866 1.4866 1.5968 1.5968 2.3513 2.3513 2.4275 2.4275 3.1108 3.1108 3.2495 3.2495 3.4756 3.4756 3.5316 3.5316 8.1854 8.1854 8.3203 8.3203 9.3911 9.3911 9.5199 9.5199 k = 0.1667 0.2887 0.3056 ( 4884 PWs) bands (ev): -8.0674 -8.0674 -8.0649 -8.0649 0.0066 0.0066 0.0502 0.0502 0.3147 0.3147 0.4144 0.4144 0.4445 0.4445 0.5536 0.5536 1.3372 1.3372 1.3993 1.3993 1.4874 1.4874 1.5887 1.5887 2.3942 2.3942 2.4720 2.4720 3.1396 3.1396 3.2733 3.2733 3.5152 3.5152 3.5617 3.5617 8.1679 8.1679 8.3036 8.3036 9.3661 9.3661 9.4920 9.4920 k = 0.1594 0.2761 0.3056 ( 4884 PWs) bands (ev): -8.0753 -8.0753 -8.0729 -8.0729 0.0083 0.0083 0.0506 0.0506 0.3127 0.3127 0.4061 0.4061 0.4339 0.4339 0.5417 0.5417 1.3408 1.3408 1.3983 1.3983 1.4882 1.4882 1.5808 1.5808 2.4360 2.4360 2.5158 2.5158 3.1662 3.1662 3.2986 3.2986 3.5553 3.5553 3.5967 3.5967 8.1463 8.1463 8.2817 8.2817 9.3463 9.3463 9.4687 9.4687 k = 0.1522 0.2636 0.3056 ( 4880 PWs) bands (ev): -8.0832 -8.0832 -8.0808 -8.0808 0.0104 0.0104 0.0516 0.0516 0.3106 0.3106 0.3981 0.3981 0.4233 0.4233 0.5295 0.5295 1.3440 1.3440 1.3980 1.3980 1.4892 1.4892 1.5733 1.5733 2.4762 2.4762 2.5581 2.5581 3.1919 3.1919 3.3259 3.3259 3.5955 3.5955 3.6359 3.6359 8.1199 8.1199 8.2541 8.2541 9.3325 9.3325 9.4506 9.4506 k = 0.1449 0.2510 0.3056 ( 4880 PWs) bands (ev): -8.0911 -8.0911 -8.0888 -8.0888 0.0127 0.0127 0.0532 0.0532 0.3085 0.3085 0.3902 0.3902 0.4128 0.4128 0.5172 0.5172 1.3469 1.3469 1.3984 1.3984 1.4901 1.4901 1.5660 1.5660 2.5145 2.5145 2.5983 2.5983 3.2182 3.2182 3.3552 3.3552 3.6360 3.6360 3.6778 3.6778 8.0882 8.0882 8.2200 8.2200 9.3257 9.3257 9.4387 9.4387 k = 0.1377 0.2385 0.3056 ( 4872 PWs) bands (ev): -8.0989 -8.0989 -8.0967 -8.0967 0.0154 0.0154 0.0553 0.0553 0.3063 0.3063 0.3826 0.3826 0.4025 0.4025 0.5048 0.5048 1.3495 1.3495 1.3994 1.3994 1.4911 1.4911 1.5591 1.5591 2.5506 2.5506 2.6356 2.6356 3.2463 3.2463 3.3867 3.3867 3.6772 3.6772 3.7210 3.7210 8.0510 8.0510 8.1792 8.1792 9.3263 9.3263 9.4334 9.4334 k = 0.1304 0.2259 0.3056 ( 4880 PWs) bands (ev): -8.1067 -8.1067 -8.1045 -8.1045 0.0182 0.0182 0.0577 0.0577 0.3041 0.3041 0.3751 0.3751 0.3925 0.3925 0.4923 0.4923 1.3519 1.3519 1.4009 1.4009 1.4921 1.4921 1.5524 1.5524 2.5841 2.5841 2.6693 2.6693 3.2774 3.2774 3.4204 3.4204 3.7190 3.7190 3.7646 3.7646 8.0081 8.0081 8.1318 8.1318 9.3347 9.3347 9.4352 9.4352 k = 0.1232 0.2134 0.3056 ( 4876 PWs) bands (ev): -8.1143 -8.1143 -8.1122 -8.1122 0.0211 0.0211 0.0605 0.0605 0.3020 0.3020 0.3678 0.3678 0.3830 0.3830 0.4799 0.4799 1.3541 1.3541 1.4028 1.4028 1.4931 1.4931 1.5462 1.5462 2.6147 2.6147 2.6990 2.6990 3.3122 3.3122 3.4564 3.4564 3.7615 3.7615 3.8078 3.8078 7.9598 7.9598 8.0782 8.0782 9.3507 9.3507 9.4442 9.4442 k = 0.1159 0.2008 0.3056 ( 4880 PWs) bands (ev): -8.1217 -8.1217 -8.1197 -8.1197 0.0241 0.0241 0.0635 0.0635 0.3000 0.3000 0.3605 0.3605 0.3741 0.3741 0.4676 0.4676 1.3563 1.3563 1.4049 1.4049 1.4941 1.4941 1.5402 1.5402 2.6423 2.6423 2.7244 2.7244 3.3511 3.3511 3.4947 3.4947 3.8042 3.8042 3.8504 3.8504 7.9064 7.9064 8.0191 8.0191 9.3740 9.3740 9.4603 9.4603 k = 0.1087 0.1883 0.3056 ( 4888 PWs) bands (ev): -8.1290 -8.1290 -8.1270 -8.1270 0.0272 0.0272 0.0666 0.0666 0.2980 0.2980 0.3532 0.3532 0.3659 0.3659 0.4556 0.4556 1.3585 1.3585 1.4071 1.4071 1.4950 1.4950 1.5347 1.5347 2.6669 2.6669 2.7455 2.7455 3.3937 3.3937 3.5350 3.5350 3.8470 3.8470 3.8919 3.8919 7.8485 7.8485 7.9551 7.9551 9.4042 9.4042 9.4832 9.4832 k = 0.1014 0.1757 0.3056 ( 4882 PWs) bands (ev): -8.1359 -8.1359 -8.1341 -8.1341 0.0304 0.0304 0.0696 0.0696 0.2963 0.2963 0.3460 0.3460 0.3586 0.3586 0.4439 0.4439 1.3608 1.3608 1.4094 1.4094 1.4959 1.4959 1.5295 1.5295 2.6886 2.6886 2.7626 2.7626 3.4398 3.4398 3.5770 3.5770 3.8895 3.8895 3.9323 3.9323 7.7869 7.7869 7.8872 7.8872 9.4406 9.4406 9.5126 9.5126 k = 0.0942 0.1632 0.3056 ( 4890 PWs) bands (ev): -8.1426 -8.1426 -8.1408 -8.1408 0.0335 0.0335 0.0725 0.0725 0.2947 0.2947 0.3389 0.3389 0.3520 0.3520 0.4326 0.4326 1.3631 1.3631 1.4115 1.4115 1.4968 1.4968 1.5247 1.5247 2.7074 2.7074 2.7761 2.7761 3.4884 3.4884 3.6201 3.6201 3.9316 3.9316 3.9715 3.9715 7.7225 7.7225 7.8165 7.8165 9.4827 9.4827 9.5478 9.5478 k = 0.0870 0.1506 0.3056 ( 4900 PWs) bands (ev): -8.1489 -8.1489 -8.1473 -8.1473 0.0366 0.0366 0.0752 0.0752 0.2935 0.2935 0.3321 0.3321 0.3462 0.3462 0.4216 0.4216 1.3655 1.3655 1.4134 1.4134 1.4976 1.4976 1.5203 1.5203 2.7236 2.7236 2.7865 2.7865 3.5387 3.5387 3.6635 3.6635 3.9732 3.9732 4.0094 4.0094 7.6562 7.6562 7.7437 7.7437 9.5297 9.5297 9.5882 9.5882 k = 0.0797 0.1381 0.3056 ( 4906 PWs) bands (ev): -8.1548 -8.1548 -8.1533 -8.1533 0.0397 0.0397 0.0774 0.0774 0.2925 0.2925 0.3257 0.3257 0.3409 0.3409 0.4112 0.4112 1.3681 1.3681 1.4149 1.4149 1.4983 1.4983 1.5164 1.5164 2.7374 2.7374 2.7944 2.7944 3.5896 3.5896 3.7065 3.7065 4.0142 4.0142 4.0462 4.0462 7.5890 7.5890 7.6702 7.6702 9.5809 9.5809 9.6332 9.6332 k = 0.0725 0.1255 0.3056 ( 4902 PWs) bands (ev): -8.1603 -8.1603 -8.1589 -8.1589 0.0427 0.0427 0.0792 0.0792 0.2920 0.2920 0.3200 0.3200 0.3362 0.3362 0.4012 0.4012 1.3709 1.3709 1.4161 1.4161 1.4990 1.4990 1.5130 1.5130 2.7491 2.7491 2.8001 2.8001 3.6400 3.6400 3.7481 3.7481 4.0544 4.0544 4.0818 4.0818 7.5222 7.5222 7.5968 7.5968 9.6355 9.6355 9.6820 9.6820 k = 0.0652 0.1130 0.3056 ( 4910 PWs) bands (ev): -8.1654 -8.1654 -8.1642 -8.1642 0.0457 0.0457 0.0805 0.0805 0.2919 0.2919 0.3149 0.3149 0.3320 0.3320 0.3916 0.3916 1.3737 1.3737 1.4168 1.4168 1.4995 1.4995 1.5100 1.5100 2.7590 2.7590 2.8040 2.8040 3.6888 3.6888 3.7874 3.7874 4.0937 4.0937 4.1162 4.1162 7.4567 7.4567 7.5247 7.5247 9.6927 9.6927 9.7338 9.7338 k = 0.0580 0.1004 0.3056 ( 4902 PWs) bands (ev): -8.1701 -8.1701 -8.1689 -8.1689 0.0486 0.0486 0.0812 0.0812 0.2922 0.2922 0.3105 0.3105 0.3283 0.3283 0.3826 0.3826 1.3767 1.3767 1.4170 1.4170 1.5000 1.5000 1.5075 1.5075 2.7674 2.7674 2.8067 2.8067 3.7352 3.7352 3.8236 3.8236 4.1317 4.1317 4.1494 4.1494 7.3937 7.3937 7.4551 7.4551 9.7517 9.7517 9.7876 9.7876 k = 0.0507 0.0879 0.3056 ( 4906 PWs) bands (ev): -8.1742 -8.1742 -8.1732 -8.1732 0.0515 0.0515 0.0814 0.0814 0.2929 0.2929 0.3068 0.3068 0.3252 0.3252 0.3741 0.3741 1.3798 1.3798 1.4167 1.4167 1.5004 1.5004 1.5055 1.5055 2.7744 2.7744 2.8081 2.8081 3.7781 3.7781 3.8558 3.8558 4.1681 4.1681 4.1811 4.1811 7.3346 7.3346 7.3891 7.3891 9.8115 9.8115 9.8426 9.8426 k = 0.0435 0.0753 0.3056 ( 4910 PWs) bands (ev): -8.1778 -8.1778 -8.1769 -8.1769 0.0543 0.0543 0.0810 0.0810 0.2939 0.2939 0.3039 0.3039 0.3226 0.3226 0.3660 0.3660 1.3830 1.3830 1.4159 1.4159 1.5007 1.5007 1.5039 1.5039 2.7804 2.7804 2.8088 2.8088 3.8168 3.8168 3.8835 3.8835 4.2022 4.2022 4.2111 4.2111 7.2806 7.2806 7.3279 7.3279 9.8708 9.8708 9.8975 9.8975 k = 0.0362 0.0628 0.3056 ( 4918 PWs) bands (ev): -8.1809 -8.1809 -8.1802 -8.1802 0.0571 0.0571 0.0801 0.0801 0.2950 0.2950 0.3015 0.3015 0.3208 0.3208 0.3585 0.3585 1.3863 1.3863 1.4146 1.4146 1.5009 1.5009 1.5028 1.5028 2.7854 2.7854 2.8087 2.8087 3.8509 3.8509 3.9063 3.9063 4.2331 4.2331 4.2387 4.2387 7.2328 7.2328 7.2728 7.2728 9.9284 9.9284 9.9510 9.9510 k = 0.0290 0.0502 0.3056 ( 4914 PWs) bands (ev): -8.1834 -8.1834 -8.1828 -8.1828 0.0599 0.0599 0.0788 0.0788 0.2962 0.2962 0.2999 0.2999 0.3199 0.3199 0.3514 0.3514 1.3896 1.3896 1.4129 1.4129 1.5010 1.5010 1.5020 1.5020 2.7897 2.7897 2.8081 2.8081 3.8799 3.8799 3.9241 3.9241 4.2601 4.2601 4.2631 4.2631 7.1925 7.1925 7.2249 7.2249 9.9824 9.9824 10.0012 10.0012 k = 0.0217 0.0377 0.3056 ( 4906 PWs) bands (ev): -8.1854 -8.1854 -8.1849 -8.1849 0.0626 0.0626 0.0771 0.0771 0.2971 0.2971 0.2987 0.2987 0.3203 0.3203 0.3449 0.3449 1.3929 1.3929 1.4108 1.4108 1.5010 1.5010 1.5015 1.5015 2.7934 2.7934 2.8071 2.8071 3.9038 3.9038 3.9367 3.9367 4.2822 4.2822 4.2835 4.2835 7.1608 7.1608 7.1854 7.1854 10.0308 10.0308 10.0459 10.0459 k = 0.0145 0.0251 0.3056 ( 4902 PWs) bands (ev): -8.1868 -8.1868 -8.1865 -8.1865 0.0653 0.0653 0.0751 0.0751 0.2975 0.2975 0.2981 0.2981 0.3219 0.3219 0.3388 0.3388 1.3962 1.3962 1.4083 1.4083 1.5011 1.5011 1.5012 1.5012 2.7966 2.7966 2.8057 2.8057 3.9223 3.9223 3.9441 3.9441 4.2986 4.2986 4.2990 4.2990 7.1386 7.1386 7.1551 7.1551 10.0707 10.0707 10.0817 10.0817 k = 0.0072 0.0126 0.3056 ( 4910 PWs) bands (ev): -8.1876 -8.1876 -8.1874 -8.1874 0.0679 0.0679 0.0729 0.0729 0.2977 0.2977 0.2977 0.2977 0.3248 0.3248 0.3334 0.3334 1.3994 1.3994 1.4055 1.4055 1.5010 1.5010 1.5010 1.5010 2.7994 2.7994 2.8039 2.8039 3.9355 3.9355 3.9464 3.9464 4.3086 4.3086 4.3087 4.3087 7.1267 7.1267 7.1350 7.1350 10.0985 10.0985 10.1045 10.1045 k = 0.0000 0.0000 0.3056 ( 4914 PWs) bands (ev): -8.1878 -8.1878 -8.1878 -8.1878 0.0705 0.0705 0.0705 0.0705 0.2977 0.2977 0.2977 0.2977 0.3287 0.3287 0.3287 0.3287 1.4026 1.4026 1.4026 1.4026 1.5010 1.5010 1.5010 1.5010 2.8018 2.8018 2.8018 2.8018 3.9436 3.9436 3.9436 3.9436 4.3120 4.3120 4.3120 4.3120 7.1254 7.1254 7.1254 7.1254 10.1105 10.1105 10.1105 10.1105 k = 0.5000 0.2887 0.3056 ( 4868 PWs) bands (ev): -7.9897 -7.9897 -7.9897 -7.9897 -0.0352 -0.0352 -0.0352 -0.0352 0.4299 0.4299 0.4299 0.4299 0.6776 0.6776 0.6776 0.6776 1.3194 1.3194 1.3194 1.3194 1.6612 1.6612 1.6612 1.6612 1.8009 1.8009 1.8009 1.8009 3.1022 3.1022 3.1022 3.1022 3.3908 3.3908 3.3908 3.3908 7.7209 7.7209 7.7209 7.7209 9.3312 9.3312 9.3312 9.3312 k = 0.5000 0.2887 0.2911 ( 4858 PWs) bands (ev): -7.9934 -7.9934 -7.9861 -7.9861 -0.0355 -0.0355 -0.0336 -0.0336 0.4231 0.4231 0.4370 0.4370 0.6700 0.6700 0.6855 0.6855 1.3147 1.3147 1.3240 1.3240 1.6518 1.6518 1.6706 1.6706 1.7923 1.7923 1.8098 1.8098 3.0640 3.0640 3.1355 3.1355 3.3533 3.3533 3.4296 3.4296 7.6780 7.6780 7.7666 7.7666 9.3079 9.3079 9.3603 9.3603 k = 0.5000 0.2887 0.2765 ( 4862 PWs) bands (ev): -7.9970 -7.9970 -7.9825 -7.9825 -0.0345 -0.0345 -0.0307 -0.0307 0.4165 0.4165 0.4441 0.4441 0.6628 0.6628 0.6937 0.6937 1.3100 1.3100 1.3286 1.3286 1.6421 1.6421 1.6799 1.6799 1.7839 1.7839 1.8188 1.8188 3.0226 3.0226 3.1600 3.1600 3.3213 3.3213 3.4675 3.4675 7.6390 7.6390 7.8133 7.8133 9.2918 9.2918 9.3935 9.3935 k = 0.5000 0.2887 0.2620 ( 4862 PWs) bands (ev): -8.0006 -8.0006 -7.9790 -7.9790 -0.0322 -0.0322 -0.0264 -0.0264 0.4101 0.4101 0.4514 0.4514 0.6559 0.6559 0.7021 0.7021 1.3052 1.3052 1.3332 1.3332 1.6324 1.6324 1.6889 1.6889 1.7759 1.7759 1.8279 1.8279 2.9786 2.9786 3.1674 3.1674 3.3038 3.3038 3.5036 3.5036 7.6051 7.6051 7.8595 7.8595 9.2847 9.2847 9.4289 9.4289 k = 0.5000 0.2887 0.2474 ( 4876 PWs) bands (ev): -8.0042 -8.0042 -7.9756 -7.9756 -0.0287 -0.0287 -0.0210 -0.0210 0.4040 0.4040 0.4588 0.4588 0.6493 0.6493 0.7107 0.7107 1.3004 1.3004 1.3377 1.3377 1.6226 1.6226 1.6976 1.6976 1.7685 1.7685 1.8370 1.8370 2.9324 2.9324 3.1514 3.1514 3.3073 3.3073 3.5373 3.5373 7.5770 7.5770 7.9035 7.9035 9.2879 9.2879 9.4650 9.4650 k = 0.5000 0.2887 0.2329 ( 4888 PWs) bands (ev): -8.0077 -8.0077 -7.9722 -7.9722 -0.0241 -0.0241 -0.0144 -0.0144 0.3981 0.3981 0.4662 0.4662 0.6432 0.6432 0.7195 0.7195 1.2955 1.2955 1.3422 1.3422 1.6127 1.6127 1.7056 1.7056 1.7619 1.7619 1.8462 1.8462 2.8843 2.8843 3.1203 3.1203 3.3241 3.3241 3.5684 3.5684 7.5556 7.5556 7.9436 7.9436 9.3025 9.3025 9.4998 9.4998 k = 0.5000 0.2887 0.2183 ( 4892 PWs) bands (ev): -8.0111 -8.0111 -7.9690 -7.9690 -0.0185 -0.0185 -0.0068 -0.0068 0.3926 0.3926 0.4738 0.4738 0.6374 0.6374 0.7283 0.7283 1.2906 1.2906 1.3467 1.3467 1.6028 1.6028 1.7122 1.7122 1.7572 1.7572 1.8553 1.8553 2.8346 2.8346 3.0835 3.0835 3.3450 3.3450 3.5969 3.5969 7.5410 7.5410 7.9786 7.9786 9.3290 9.3290 9.5315 9.5315 k = 0.5000 0.2887 0.2037 ( 4888 PWs) bands (ev): -8.0145 -8.0145 -7.9659 -7.9659 -0.0120 -0.0119 0.0018 0.0018 0.3874 0.3874 0.4814 0.4814 0.6319 0.6319 0.7372 0.7372 1.2858 1.2858 1.3511 1.3511 1.5929 1.5929 1.7161 1.7161 1.7555 1.7555 1.8643 1.8643 2.7836 2.7836 3.0454 3.0454 3.3657 3.3657 3.6229 3.6229 7.5335 7.5335 8.0076 8.0076 9.3671 9.3671 9.5588 9.5588 k = 0.5000 0.2887 0.1892 ( 4892 PWs) bands (ev): -8.0177 -8.0177 -7.9630 -7.9630 -0.0047 -0.0047 0.0111 0.0111 0.3827 0.3827 0.4891 0.4891 0.6269 0.6269 0.7459 0.7459 1.2809 1.2809 1.3555 1.3555 1.5829 1.5829 1.7161 1.7161 1.7582 1.7582 1.8732 1.8732 2.7318 2.7318 3.0080 3.0080 3.3843 3.3843 3.6467 3.6467 7.5329 7.5329 8.0303 8.0303 9.4147 9.4147 9.5812 9.5812 k = 0.5000 0.2887 0.1746 ( 4890 PWs) bands (ev): -8.0207 -8.0207 -7.9602 -7.9602 0.0031 0.0031 0.0209 0.0209 0.3784 0.3784 0.4968 0.4968 0.6221 0.6221 0.7546 0.7546 1.2761 1.2761 1.3597 1.3597 1.5730 1.5730 1.7129 1.7129 1.7646 1.7646 1.8819 1.8819 2.6797 2.6797 2.9723 2.9723 3.4000 3.4000 3.6686 3.6686 7.5391 7.5391 8.0470 8.0470 9.4661 9.4661 9.6022 9.6022 k = 0.5000 0.2887 0.1601 ( 4886 PWs) bands (ev): -8.0236 -8.0236 -7.9575 -7.9575 0.0112 0.0112 0.0311 0.0311 0.3745 0.3745 0.5045 0.5045 0.6177 0.6177 0.7629 0.7629 1.2713 1.2713 1.3639 1.3639 1.5632 1.5632 1.7080 1.7080 1.7733 1.7733 1.8903 1.8903 2.6279 2.6279 2.9385 2.9385 3.4123 3.4123 3.6890 3.6890 7.5514 7.5514 8.0584 8.0584 9.5061 9.5061 9.6343 9.6343 k = 0.5000 0.2887 0.1455 ( 4882 PWs) bands (ev): -8.0263 -8.0263 -7.9551 -7.9551 0.0196 0.0196 0.0415 0.0415 0.3711 0.3711 0.5122 0.5122 0.6137 0.6137 0.7709 0.7709 1.2666 1.2666 1.3680 1.3680 1.5536 1.5536 1.7024 1.7024 1.7832 1.7832 1.8984 1.8984 2.5770 2.5770 2.9071 2.9071 3.4212 3.4212 3.7079 3.7079 7.5693 7.5693 8.0653 8.0653 9.5177 9.5177 9.6928 9.6928 k = 0.5000 0.2887 0.1310 ( 4882 PWs) bands (ev): -8.0288 -8.0288 -7.9529 -7.9529 0.0280 0.0280 0.0517 0.0517 0.3682 0.3682 0.5198 0.5198 0.6099 0.6099 0.7784 0.7784 1.2620 1.2620 1.3719 1.3719 1.5443 1.5443 1.6967 1.6967 1.7940 1.7940 1.9060 1.9060 2.5276 2.5276 2.8783 2.8783 3.4268 3.4268 3.7255 3.7255 7.5918 7.5918 8.0687 8.0687 9.5060 9.5060 9.7713 9.7713 k = 0.5000 0.2887 0.1164 ( 4878 PWs) bands (ev): -8.0310 -8.0310 -7.9509 -7.9509 0.0362 0.0362 0.0616 0.0616 0.3657 0.3657 0.5273 0.5273 0.6065 0.6065 0.7854 0.7854 1.2577 1.2577 1.3756 1.3756 1.5353 1.5353 1.6911 1.6911 1.8052 1.8052 1.9131 1.9131 2.4804 2.4804 2.8521 2.8521 3.4297 3.4297 3.7419 3.7419 7.6178 7.6178 8.0697 8.0697 9.4809 9.4809 9.8590 9.8590 k = 0.5000 0.2887 0.1019 ( 4868 PWs) bands (ev): -8.0331 -8.0331 -7.9491 -7.9491 0.0440 0.0440 0.0709 0.0709 0.3637 0.3637 0.5346 0.5346 0.6033 0.6033 0.7918 0.7918 1.2536 1.2536 1.3791 1.3791 1.5269 1.5269 1.6858 1.6858 1.8168 1.8168 1.9195 1.9195 2.4361 2.4361 2.8288 2.8288 3.4302 3.4302 3.7570 3.7570 7.6462 7.6462 8.0690 8.0690 9.4482 9.4482 9.9501 9.9501 k = 0.5000 0.2887 0.0873 ( 4874 PWs) bands (ev): -8.0349 -8.0349 -7.9475 -7.9475 0.0513 0.0513 0.0794 0.0794 0.3621 0.3621 0.5416 0.5416 0.6003 0.6003 0.7973 0.7973 1.2498 1.2498 1.3822 1.3822 1.5192 1.5192 1.6810 1.6810 1.8284 1.8284 1.9252 1.9252 2.3952 2.3952 2.8083 2.8083 3.4291 3.4291 3.7705 3.7705 7.6755 7.6755 8.0674 8.0674 9.4115 9.4115 10.0407 10.0407 k = 0.5000 0.2887 0.0728 ( 4878 PWs) bands (ev): -8.0364 -8.0364 -7.9461 -7.9461 0.0578 0.0578 0.0868 0.0868 0.3609 0.3609 0.5481 0.5481 0.5975 0.5975 0.8021 0.8021 1.2465 1.2465 1.3850 1.3850 1.5122 1.5122 1.6767 1.6767 1.8398 1.8398 1.9300 1.9300 2.3586 2.3586 2.7907 2.7907 3.4268 3.4268 3.7823 3.7823 7.7043 7.7043 8.0655 8.0655 9.3740 9.3740 10.1270 10.1270 k = 0.5000 0.2887 0.0582 ( 4882 PWs) bands (ev): -8.0377 -8.0377 -7.9450 -7.9450 0.0633 0.0633 0.0932 0.0932 0.3601 0.3601 0.5541 0.5541 0.5949 0.5949 0.8061 0.8061 1.2436 1.2436 1.3874 1.3874 1.5062 1.5062 1.6730 1.6730 1.8505 1.8505 1.9339 1.9339 2.3269 2.3269 2.7763 2.7763 3.4241 3.4241 3.7922 3.7922 7.7309 7.7309 8.0636 8.0636 9.3386 9.3386 10.2056 10.2056 k = 0.5000 0.2887 0.0437 ( 4870 PWs) bands (ev): -8.0387 -8.0387 -7.9442 -7.9442 0.0679 0.0679 0.0982 0.0982 0.3595 0.3595 0.5594 0.5594 0.5926 0.5926 0.8092 0.8092 1.2413 1.2413 1.3893 1.3893 1.5014 1.5014 1.6701 1.6701 1.8601 1.8601 1.9368 1.9368 2.3010 2.3010 2.7649 2.7649 3.4214 3.4214 3.8001 3.8001 7.7536 7.7536 8.0621 8.0621 9.3079 9.3079 10.2726 10.2726 k = 0.5000 0.2887 0.0291 ( 4864 PWs) bands (ev): -8.0394 -8.0394 -7.9435 -7.9435 0.0712 0.0712 0.1018 0.1018 0.3592 0.3592 0.5637 0.5637 0.5906 0.5906 0.8114 0.8114 1.2397 1.2397 1.3908 1.3908 1.4978 1.4978 1.6679 1.6679 1.8679 1.8679 1.9387 1.9387 2.2817 2.2817 2.7568 2.7568 3.4192 3.4192 3.8059 3.8059 7.7711 7.7711 8.0611 8.0611 9.2841 9.2841 10.3242 10.3242 k = 0.5000 0.2887 0.0146 ( 4862 PWs) bands (ev): -8.0398 -8.0398 -7.9432 -7.9432 0.0732 0.0732 0.1040 0.1040 0.3590 0.3590 0.5666 0.5666 0.5890 0.5890 0.8127 0.8127 1.2386 1.2386 1.3916 1.3916 1.4957 1.4957 1.6666 1.6666 1.8729 1.8729 1.9398 1.9398 2.2697 2.2697 2.7519 2.7519 3.4177 3.4177 3.8094 3.8094 7.7821 7.7821 8.0605 8.0605 9.2690 9.2690 10.3568 10.3568 k = 0.5000 0.2887-0.0000 ( 4874 PWs) bands (ev): -8.0400 -8.0400 -7.9430 -7.9430 0.0739 0.0739 0.1048 0.1048 0.3589 0.3589 0.5676 0.5676 0.5884 0.5884 0.8132 0.8132 1.2383 1.2383 1.3919 1.3919 1.4949 1.4949 1.6661 1.6661 1.8747 1.8747 1.9401 1.9401 2.2657 2.2657 2.7502 2.7502 3.4172 3.4172 3.8105 3.8105 7.7859 7.7859 8.0603 8.0603 9.2638 9.2638 10.3680 10.3680 k = 0.3333 0.5774-0.0000 ( 4896 PWs) bands (ev): -7.9727 -7.9664 -7.9649 -7.9649 0.1869 0.1869 0.2323 0.2577 0.3809 0.3809 0.5367 0.6987 0.6987 0.7723 0.7934 0.7934 1.1249 1.1249 1.1624 1.3809 1.3809 1.5156 1.5771 1.5771 1.8617 1.8617 1.8821 2.0093 2.0093 2.0855 2.9294 2.9689 2.9689 3.0213 3.1859 3.1859 8.6497 8.8590 8.8590 9.0124 9.1039 9.1039 11.1070 11.1677 k = 0.3333 0.5774 0.0146 ( 4890 PWs) bands (ev): -7.9726 -7.9664 -7.9648 -7.9648 0.1870 0.1870 0.2314 0.2564 0.3802 0.3802 0.5370 0.6970 0.6970 0.7705 0.7937 0.7937 1.1250 1.1250 1.1650 1.3821 1.3821 1.5162 1.5771 1.5771 1.8617 1.8617 1.8819 2.0105 2.0105 2.0848 2.9315 2.9707 2.9707 3.0231 3.1846 3.1846 8.6480 8.8625 8.8625 9.0097 9.1008 9.1008 11.0887 11.1612 k = 0.3333 0.5774 0.0291 ( 4884 PWs) bands (ev): -7.9726 -7.9664 -7.9648 -7.9648 0.1873 0.1873 0.2289 0.2525 0.3781 0.3781 0.5381 0.6920 0.6920 0.7653 0.7946 0.7946 1.1251 1.1251 1.1724 1.3856 1.3856 1.5181 1.5772 1.5772 1.8617 1.8617 1.8814 2.0142 2.0142 2.0826 2.9379 2.9758 2.9758 3.0283 3.1805 3.1805 8.6428 8.8728 8.8728 9.0019 9.0918 9.0918 11.0395 11.1410 k = 0.3333 0.5774 0.0437 ( 4878 PWs) bands (ev): -7.9725 -7.9664 -7.9647 -7.9647 0.1877 0.1877 0.2247 0.2463 0.3746 0.3746 0.5398 0.6841 0.6841 0.7571 0.7957 0.7957 1.1253 1.1253 1.1842 1.3912 1.3912 1.5211 1.5774 1.5774 1.8615 1.8615 1.8805 2.0206 2.0206 2.0791 2.9484 2.9839 2.9839 3.0369 3.1742 3.1742 8.6343 8.8896 8.8896 8.9887 9.0770 9.0770 10.9711 11.1059 k = 0.3333 0.5774 0.0582 ( 4884 PWs) bands (ev): -7.9723 -7.9663 -7.9646 -7.9646 0.1882 0.1882 0.2190 0.2379 0.3700 0.3700 0.5419 0.6739 0.6739 0.7468 0.7969 0.7969 1.1255 1.1255 1.1995 1.3988 1.3988 1.5251 1.5777 1.5777 1.8608 1.8608 1.8794 2.0297 2.0297 2.0744 2.9626 2.9942 2.9942 3.0486 3.1661 3.1661 8.6225 8.9125 8.9125 8.9703 9.0571 9.0571 10.8935 11.0571 k = 0.3333 0.5774 0.0728 ( 4884 PWs) bands (ev): -7.9721 -7.9663 -7.9645 -7.9645 0.1887 0.1887 0.2118 0.2277 0.3644 0.3644 0.5444 0.6618 0.6618 0.7350 0.7980 0.7980 1.1256 1.1256 1.2175 1.4080 1.4080 1.5299 1.5781 1.5781 1.8595 1.8595 1.8781 2.0418 2.0418 2.0685 2.9804 3.0054 3.0054 3.0633 3.1576 3.1576 8.6075 8.9391 8.9391 8.9467 9.0344 9.0344 10.8135 10.9992 k = 0.3333 0.5774 0.0873 ( 4890 PWs) bands (ev): -7.9719 -7.9663 -7.9644 -7.9644 0.1891 0.1891 0.2033 0.2160 0.3581 0.3581 0.5471 0.6484 0.6484 0.7224 0.7989 0.7989 1.1256 1.1256 1.2376 1.4186 1.4186 1.5352 1.5786 1.5786 1.8573 1.8573 1.8767 2.0570 2.0570 2.0616 3.0013 3.0149 3.0149 3.0806 3.1507 3.1507 8.5896 8.9180 8.9573 8.9573 9.0213 9.0213 10.7350 10.9377 k = 0.3333 0.5774 0.1019 ( 4863 PWs) bands (ev): -7.9716 -7.9662 -7.9642 -7.9642 0.1894 0.1894 0.1937 0.2034 0.3515 0.3515 0.5501 0.6340 0.6340 0.7097 0.7996 0.7996 1.1256 1.1256 1.2590 1.4301 1.4301 1.5409 1.5794 1.5794 1.8543 1.8543 1.8754 2.0540 2.0754 2.0754 3.0190 3.0190 3.0249 3.1003 3.1491 3.1491 8.5690 8.8845 8.9402 8.9402 9.0451 9.0451 10.6606 10.8765 k = 0.3333 0.5774 0.1164 ( 4869 PWs) bands (ev): -7.9713 -7.9662 -7.9641 -7.9641 0.1832 0.1892 0.1892 0.1900 0.3450 0.3450 0.5530 0.6190 0.6190 0.6971 0.8000 0.8000 1.1254 1.1254 1.2811 1.4422 1.4422 1.5466 1.5805 1.5805 1.8504 1.8504 1.8742 2.0456 2.0966 2.0966 3.0142 3.0142 3.0507 3.1217 3.1558 3.1558 8.5462 8.8465 8.9033 8.9033 9.0906 9.0906 10.5920 10.8063 k = 0.3333 0.5774 0.1310 ( 4878 PWs) bands (ev): -7.9710 -7.9661 -7.9639 -7.9639 0.1720 0.1762 0.1885 0.1885 0.3388 0.3388 0.5560 0.6037 0.6037 0.6850 0.8001 0.8001 1.1251 1.1251 1.3036 1.4545 1.4545 1.5520 1.5818 1.5818 1.8457 1.8457 1.8733 2.0366 2.1205 2.1205 3.0001 3.0001 3.0781 3.1445 3.1710 3.1710 8.5216 8.8046 8.8598 8.8598 9.1453 9.1453 10.5299 10.7333 k = 0.3333 0.5774 0.1455 ( 4878 PWs) bands (ev): -7.9707 -7.9661 -7.9637 -7.9637 0.1605 0.1625 0.1871 0.1871 0.3336 0.3336 0.5590 0.5882 0.5882 0.6735 0.8001 0.8001 1.1247 1.1247 1.3261 1.4666 1.4666 1.5569 1.5836 1.5836 1.8404 1.8404 1.8728 2.0272 2.1470 2.1470 2.9789 2.9789 3.1066 3.1682 3.1921 3.1921 8.4957 8.7596 8.8129 8.8129 9.2067 9.2067 10.4748 10.6653 k = 0.3333 0.5774 0.1601 ( 4866 PWs) bands (ev): -7.9703 -7.9661 -7.9635 -7.9635 0.1488 0.1490 0.1849 0.1849 0.3295 0.3295 0.5620 0.5730 0.5730 0.6629 0.8000 0.8000 1.1244 1.1244 1.3483 1.4783 1.4783 1.5609 1.5859 1.5859 1.8346 1.8346 1.8730 2.0175 2.1758 2.1758 2.9527 2.9527 3.1356 3.1923 3.2167 3.2167 8.4692 8.7124 8.7643 8.7643 9.2737 9.2737 10.4270 10.6030 k = 0.3333 0.5774 0.1746 ( 4854 PWs) bands (ev): -7.9700 -7.9661 -7.9634 -7.9634 0.1361 0.1372 0.1819 0.1819 0.3269 0.3269 0.5580 0.5580 0.5650 0.6530 0.7998 0.7998 1.1240 1.1240 1.3700 1.4891 1.4891 1.5639 1.5887 1.5887 1.8285 1.8285 1.8738 2.0076 2.2065 2.2065 2.9230 2.9230 3.1646 3.2161 3.2427 3.2427 8.4429 8.6640 8.7154 8.7154 9.3460 9.3460 10.3861 10.5463 k = 0.3333 0.5774 0.1892 ( 4854 PWs) bands (ev): -7.9696 -7.9661 -7.9632 -7.9632 0.1240 0.1260 0.1781 0.1781 0.3256 0.3256 0.5435 0.5435 0.5679 0.6440 0.7995 0.7995 1.1235 1.1235 1.3911 1.4988 1.4988 1.5657 1.5922 1.5922 1.8222 1.8222 1.8755 1.9976 2.2389 2.2389 2.8908 2.8908 3.1929 3.2391 3.2690 3.2690 8.4176 8.6156 8.6676 8.6676 9.4229 9.4229 10.3520 10.4954 k = 0.3333 0.5774 0.2037 ( 4848 PWs) bands (ev): -7.9693 -7.9661 -7.9630 -7.9630 0.1128 0.1154 0.1739 0.1739 0.3258 0.3258 0.5297 0.5297 0.5709 0.6357 0.7992 0.7992 1.1231 1.1231 1.4113 1.5073 1.5073 1.5660 1.5962 1.5962 1.8159 1.8159 1.8780 1.9874 2.2728 2.2728 2.8567 2.8567 3.2199 3.2608 3.2944 3.2944 8.3940 8.5682 8.6220 8.6220 9.5041 9.5041 10.3242 10.4502 k = 0.3333 0.5774 0.2183 ( 4848 PWs) bands (ev): -7.9689 -7.9662 -7.9629 -7.9629 0.1029 0.1057 0.1695 0.1695 0.3271 0.3271 0.5168 0.5168 0.5739 0.6281 0.7989 0.7989 1.1228 1.1228 1.4307 1.5142 1.5142 1.5647 1.6008 1.6008 1.8097 1.8097 1.8815 1.9773 2.3076 2.3076 2.8213 2.8213 3.2452 3.2804 3.3182 3.3182 8.3731 8.5229 8.5798 8.5798 9.5889 9.5889 10.3023 10.4104 k = 0.3333 0.5774 0.2329 ( 4848 PWs) bands (ev): -7.9685 -7.9663 -7.9628 -7.9628 0.0943 0.0971 0.1651 0.1651 0.3294 0.3294 0.5049 0.5049 0.5770 0.6212 0.7985 0.7985 1.1224 1.1224 1.4490 1.5198 1.5198 1.5618 1.6056 1.6056 1.8039 1.8039 1.8859 1.9672 2.3431 2.3431 2.7853 2.7853 3.2680 3.2976 3.3397 3.3397 8.3557 8.4807 8.5422 8.5422 9.6768 9.6768 10.2859 10.3760 k = 0.3333 0.5774 0.2474 ( 4842 PWs) bands (ev): -7.9682 -7.9664 -7.9626 -7.9626 0.0872 0.0897 0.1611 0.1611 0.3321 0.3321 0.4945 0.4945 0.5802 0.6150 0.7983 0.7983 1.1221 1.1221 1.4662 1.5241 1.5241 1.5572 1.6104 1.6104 1.7986 1.7986 1.8912 1.9573 2.3784 2.3784 2.7493 2.7493 3.2880 3.3119 3.3581 3.3581 8.3426 8.4427 8.5100 8.5100 9.7671 9.7671 10.2746 10.3466 k = 0.3333 0.5774 0.2620 ( 4839 PWs) bands (ev): -7.9679 -7.9665 -7.9625 -7.9625 0.0817 0.0837 0.1577 0.1577 0.3350 0.3350 0.4858 0.4858 0.5835 0.6093 0.7980 0.7980 1.1219 1.1219 1.4823 1.5272 1.5272 1.5510 1.6147 1.6147 1.7942 1.7942 1.8974 1.9475 2.4126 2.4126 2.7146 2.7146 3.3048 3.3227 3.3730 3.3730 8.3344 8.4095 8.4841 8.4841 9.8586 9.8586 10.2682 10.3221 k = 0.3333 0.5774 0.2765 ( 4845 PWs) bands (ev): -7.9676 -7.9667 -7.9625 -7.9625 0.0778 0.0792 0.1551 0.1551 0.3375 0.3375 0.4791 0.4791 0.5870 0.6040 0.7978 0.7978 1.1218 1.1218 1.4972 1.5293 1.5293 1.5432 1.6181 1.6181 1.7908 1.7908 1.9043 1.9380 2.4436 2.4436 2.6832 2.6832 3.3178 3.3299 3.3840 3.3840 8.3316 8.3817 8.4651 8.4651 9.9491 9.9491 10.2663 10.3022 k = 0.3333 0.5774 0.2911 ( 4848 PWs) bands (ev): -7.9673 -7.9669 -7.9624 -7.9624 0.0756 0.0763 0.1536 0.1536 0.3392 0.3392 0.4749 0.4749 0.5908 0.5993 0.7977 0.7977 1.1217 1.1217 1.5108 1.5305 1.5305 1.5339 1.6203 1.6203 1.7887 1.7887 1.9119 1.9289 2.4673 2.4673 2.6592 2.6592 3.3270 3.3330 3.3907 3.3907 8.3348 8.3599 8.4535 8.4535 10.0317 10.0317 10.2688 10.2867 k = 0.3333 0.5774 0.3056 ( 4842 PWs) bands (ev): -7.9671 -7.9671 -7.9624 -7.9624 0.0751 0.0751 0.1530 0.1530 0.3398 0.3398 0.4735 0.4735 0.5949 0.5949 0.7977 0.7977 1.1217 1.1217 1.5231 1.5231 1.5309 1.5309 1.6210 1.6210 1.7879 1.7879 1.9202 1.9202 2.4767 2.4767 2.6497 2.6497 3.3321 3.3321 3.3929 3.3929 8.3442 8.3442 8.4496 8.4496 10.0754 10.0754 10.2501 10.2501 Writing output data file AgI.save init_run : 2.35s CPU 13.64s WALL ( 1 calls) electrons : 427.58s CPU 434.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.24s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 427.55s CPU 433.86s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.91s WALL ( 1 calls) v_h : 0.01s CPU 0.04s WALL ( 1 calls) v_xc : 0.08s CPU 0.52s WALL ( 1 calls) newd : 0.30s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 290 calls) cegterg : 396.37s CPU 399.81s WALL ( 647 calls) Called by sum_band: Called by *egterg: h_psi : 201.82s CPU 207.87s WALL ( 9758 calls) s_psi : 23.37s CPU 23.73s WALL ( 9758 calls) g_psi : 0.60s CPU 0.57s WALL ( 8821 calls) cdiaghg : 121.68s CPU 120.08s WALL ( 9111 calls) cegterg:over : 32.15s CPU 29.66s WALL ( 8821 calls) cegterg:upda : 7.65s CPU 10.43s WALL ( 8821 calls) cegterg:last : 6.42s CPU 7.00s WALL ( 1517 calls) Called by h_psi: h_psi:vloc : 158.52s CPU 163.05s WALL ( 9758 calls) h_psi:vnl : 43.05s CPU 44.22s WALL ( 9758 calls) add_vuspsi : 15.77s CPU 18.80s WALL ( 9758 calls) General routines calbec : 27.23s CPU 25.34s WALL ( 9758 calls) fft : 0.31s CPU 1.18s WALL ( 15 calls) fftw : 151.57s CPU 155.29s WALL ( 838348 calls) davcio : 0.04s CPU 1.11s WALL ( 580 calls) Parallel routines fft_scatter : 93.05s CPU 92.53s WALL ( 838363 calls) PWSCF : 7m54.64s CPU 9m14.33s WALL This run was terminated on: 8:17:43 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=